##TITLE= Compound file, contains several data records
##JCAMP-DX= 5.0
##DATA TYPE= LINK
##BLOCKS=2
##ORIGIN= Department of Chemistry, UWI, JAMAICA
##OWNER= public domain
##TITLE= 4-chloroaniline
##JCAMP-DX= 4.24 $$ JSpecView
##DATA TYPE= INFRARED SPECTRUM
##BLOCK ID=1
##ORIGIN= Chem. Dep't, UWI, JAMAICA
##OWNER= public domain
##DATE= 00/06/08
##TIME= 14:33:00
##SPECTROMETER/DATA SYSTEM= PERKIN-ELMER 1000 FT-IR
##$MODELS=
4-chloroaniline
created with ArgusLab version 4.0.1
14 14 0 0 0 0 0 0 0 0 0 V2000
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1.2065 -1.2032 0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9229 0.0052 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1995 1.2095 -0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1925 1.2078 0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8815 -0.0029 0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.3190 0.0090 -0.0669 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7598 0.8478 0.2897 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7271 -2.1499 0.0236 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7456 -2.1480 0.0056 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7330 2.1574 -0.0137 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7397 2.1450 0.0043 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7647 -0.8238 0.2978 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
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Model[1]: Jmol 12.1.39_dev 2011-02-16 09:29
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C 1.92290 0.00523 -0.00012
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N 3.31899 0.00898 -0.06688
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14
Model[2]: PATH=Frequencies;IRIntensity=1.30 km/mol;Frequency=124.79 cm^-1
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14
Model[3]: PATH=Frequencies;IRIntensity=0.03 km/mol;Frequency=256.16 cm^-1
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C 1.92290 0.00523 -0.00012 0.00005 -0.01885 0.00008
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C -0.19253 1.20784 0.00429 -0.02395 -0.09246 0.00093
C -0.88145 -0.00291 0.01272 0.00030 -0.10115 0.00045
Cl -2.64466 -0.00805 0.02538 -0.00027 0.09189 -0.00041
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H 3.76473 -0.82380 0.29780 0.09284 0.16047 0.00626
14
Model[4]: PATH=Frequencies;IRIntensity=22.16 km/mol;Frequency=281.85 cm^-1
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C 1.19948 1.20948 -0.00208 0.00292 -0.00138 0.02425
C -0.19253 1.20784 0.00429 -0.00059 0.00459 0.00323
C -0.88145 -0.00291 0.01272 -0.00002 0.00767 0.00002
Cl -2.64466 -0.00805 0.02538 0.00001 -0.00278 0.00000
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14
Model[5]: PATH=Frequencies;IRIntensity=3.97 km/mol;Frequency=319.13 cm^-1
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C -0.19253 1.20784 0.00429 -0.00025 -0.00009 -0.06702
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14
Model[6]: PATH=Frequencies;IRIntensity=3.12 km/mol;Frequency=380.66 cm^-1
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C 1.20653 -1.20321 0.00878 0.04577 0.02669 0.00059
C 1.92290 0.00523 -0.00012 0.09697 0.00028 0.00048
C 1.19948 1.20948 -0.00208 0.04593 -0.02642 0.00078
C -0.19253 1.20784 0.00429 0.02760 -0.02638 -0.00050
C -0.88145 -0.00291 0.01272 -0.03877 -0.00012 -0.00110
Cl -2.64466 -0.00805 0.02538 -0.12614 -0.00037 0.00102
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14
Model[7]: PATH=Frequencies;IRIntensity=0.27 km/mol;Frequency=405.52 cm^-1
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C 1.20653 -1.20321 0.00878 0.03872 0.08209 -0.00274
C 1.92290 0.00523 -0.00012 -0.00029 0.10016 -0.00045
C 1.19948 1.20948 -0.00208 -0.03920 0.08188 0.00204
C -0.19253 1.20784 0.00429 -0.04974 -0.04955 -0.00188
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H 3.75984 0.84784 0.28973 0.18818 -0.20092 -0.04349
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H 1.74559 -2.14800 0.00561 0.11951 0.12729 -0.01683
H 1.73298 2.15736 -0.01373 -0.12025 0.12673 0.01573
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H 3.76473 -0.82380 0.29780 -0.18697 -0.20158 0.04531
14
Model[8]: PATH=Frequencies;IRIntensity=0.33 km/mol;Frequency=423.30 cm^-1
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C 1.20653 -1.20321 0.00878 -0.00109 -0.00276 -0.12306
C 1.92290 0.00523 -0.00012 0.00002 -0.00208 0.00002
C 1.19948 1.20948 -0.00208 0.00112 -0.00165 0.12309
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H 3.76473 -0.82380 0.29780 0.00355 -0.01894 -0.06209
14
Model[9]: PATH=Frequencies;IRIntensity=52.98 km/mol;Frequency=508.07 cm^-1
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C 1.92290 0.00523 -0.00012 -0.00165 -0.00070 -0.15287
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Cl -2.64466 -0.00805 0.02538 0.00155 0.00003 0.00521
N 3.31899 0.00898 -0.06688 0.01792 0.00012 0.01362
H 3.75984 0.84784 0.28973 -0.08408 -0.01224 0.17889
H -0.72712 -2.14994 0.02362 -0.00041 0.00190 0.29946
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H 3.76473 -0.82380 0.29780 -0.08423 0.01341 0.17872
14
Model[10]: PATH=Frequencies;IRIntensity=341.08 km/mol;Frequency=612.52 cm^-1
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C 1.19948 1.20948 -0.00208 0.03273 0.02900 -0.02809
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H 1.73298 2.15736 -0.01373 0.06308 0.01229 0.04448
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14
Model[11]: PATH=Frequencies;IRIntensity=0.00 km/mol;Frequency=651.49 cm^-1
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C 1.20653 -1.20321 0.00878 -0.10996 0.07320 -0.00064
C 1.92290 0.00523 -0.00012 -0.00015 0.04067 -0.00017
C 1.19948 1.20948 -0.00208 0.10957 0.07389 -0.00002
C -0.19253 1.20784 0.00429 0.11337 -0.07852 -0.00065
C -0.88145 -0.00291 0.01272 0.00016 -0.04184 0.00018
Cl -2.64466 -0.00805 0.02538 0.00001 -0.01052 0.00005
N 3.31899 0.00898 -0.06688 -0.00011 0.03045 -0.00017
H 3.75984 0.84784 0.28973 -0.02887 0.04631 -0.00159
H -0.72712 -2.14994 0.02362 -0.07917 -0.09879 0.00206
H 1.74559 -2.14800 0.00561 -0.07415 0.09327 0.00022
H 1.73298 2.15736 -0.01373 0.07371 0.09370 -0.00110
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H 3.76473 -0.82380 0.29780 0.02835 0.04656 0.00152
14
Model[12]: PATH=Frequencies;IRIntensity=25.22 km/mol;Frequency=657.19 cm^-1
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C 1.20653 -1.20321 0.00878 -0.05660 0.05730 -0.02198
C 1.92290 0.00523 -0.00012 0.06765 0.00024 0.00444
C 1.19948 1.20948 -0.00208 -0.05617 -0.05776 -0.02146
C -0.19253 1.20784 0.00429 -0.06309 -0.04954 0.01548
C -0.88145 -0.00291 0.01272 -0.09223 -0.00038 -0.01996
Cl -2.64466 -0.00805 0.02538 0.05645 0.00016 -0.00041
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H 3.75984 0.84784 0.28973 0.21877 0.04255 -0.24958
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H 1.74559 -2.14800 0.00561 -0.14399 0.00686 0.01528
H 1.73298 2.15736 -0.01373 -0.14388 -0.00749 0.01536
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H 3.76473 -0.82380 0.29780 0.21907 -0.04362 -0.24911
14
Model[13]: PATH=Frequencies;IRIntensity=5.83 km/mol;Frequency=719.33 cm^-1
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C 1.20653 -1.20321 0.00878 0.00199 -0.00589 -0.06434
C 1.92290 0.00523 -0.00012 -0.00807 0.00061 0.14089
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C -0.19253 1.20784 0.00429 0.00202 0.00827 0.08788
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H 3.75984 0.84784 0.28973 -0.01862 -0.02228 0.06383
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H 3.76473 -0.82380 0.29780 -0.01870 0.02280 0.06358
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Model[14]: PATH=Frequencies;IRIntensity=0.11 km/mol;Frequency=815.96 cm^-1
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Cl -2.64466 -0.00805 0.02538 0.00000 0.00018 0.00000
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H 1.73298 2.15736 -0.01373 -0.00047 -0.00391 -0.49088
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H 3.76473 -0.82380 0.29780 0.00856 0.01313 0.03393
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Model[15]: PATH=Frequencies;IRIntensity=45.51 km/mol;Frequency=833.06 cm^-1
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C 1.20653 -1.20321 0.00878 -0.01155 -0.04965 -0.06988
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C 1.19948 1.20948 -0.00208 -0.01184 0.04895 -0.07028
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C -0.88145 -0.00291 0.01272 0.03938 0.00033 0.04701
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H -0.72712 -2.14994 0.02362 -0.09362 -0.02518 0.28707
H 1.74559 -2.14800 0.00561 0.01068 -0.04080 0.34240
H 1.73298 2.15736 -0.01373 0.01041 0.04393 0.34173
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H 3.76473 -0.82380 0.29780 0.07190 0.01264 0.00190
14
Model[16]: PATH=Frequencies;IRIntensity=35.28 km/mol;Frequency=846.28 cm^-1
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Cl -2.64466 -0.00805 0.02538 -0.00726 -0.00001 0.00203
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H 1.73298 2.15736 -0.01373 0.00347 0.06815 -0.18618
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H 3.76473 -0.82380 0.29780 0.13204 -0.01605 -0.06569
14
Model[17]: PATH=Frequencies;IRIntensity=0.18 km/mol;Frequency=947.06 cm^-1
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C 1.20653 -1.20321 0.00878 -0.00032 0.00188 -0.06133
C 1.92290 0.00523 -0.00012 -0.00223 0.00008 0.01929
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C -0.88145 -0.00291 0.01272 0.00161 -0.00013 -0.02914
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H -0.73970 2.14497 0.00428 0.00329 -0.00121 -0.48965
H 3.76473 -0.82380 0.29780 -0.00624 0.00395 0.00895
14
Model[18]: PATH=Frequencies;IRIntensity=0.00 km/mol;Frequency=964.18 cm^-1
C -0.18545 -1.20964 0.01521 -0.00224 -0.00087 -0.08126
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C 1.92290 0.00523 -0.00012 0.00000 0.00055 -0.00001
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C -0.19253 1.20784 0.00429 0.00224 -0.00013 0.08119
C -0.88145 -0.00291 0.01272 -0.00001 0.00117 0.00001
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H 3.75984 0.84784 0.28973 0.00868 -0.00368 0.00548
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H 1.74559 -2.14800 0.00561 0.00432 0.00163 -0.37088
H 1.73298 2.15736 -0.01373 -0.00434 0.00494 0.37046
H -0.73970 2.14497 0.00428 0.00464 0.00110 -0.47707
H 3.76473 -0.82380 0.29780 -0.00866 -0.00379 -0.00544
14
Model[19]: PATH=Frequencies;IRIntensity=13.86 km/mol;Frequency=1028.05 cm^-1
C -0.18545 -1.20964 0.01521 0.01302 0.09665 -0.00033
C 1.20653 -1.20321 0.00878 0.03319 -0.13769 -0.00023
C 1.92290 0.00523 -0.00012 -0.00701 0.00000 0.00297
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C -0.19253 1.20784 0.00429 0.01359 -0.09657 0.00053
C -0.88145 -0.00291 0.01272 -0.08301 -0.00024 0.00041
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H -0.72712 -2.14994 0.02362 -0.10448 0.16270 -0.00095
H 1.74559 -2.14800 0.00561 -0.11256 -0.22381 0.00303
H 1.73298 2.15736 -0.01373 -0.11388 0.22315 0.00099
H -0.73970 2.14497 0.00428 -0.10352 -0.16331 0.00057
H 3.76473 -0.82380 0.29780 0.00029 0.00702 0.02341
14
Model[20]: PATH=Frequencies;IRIntensity=1.82 km/mol;Frequency=1096.69 cm^-1
C -0.18545 -1.20964 0.01521 -0.04073 -0.03038 0.00103
C 1.20653 -1.20321 0.00878 0.02607 -0.06350 -0.00318
C 1.92290 0.00523 -0.00012 -0.00024 0.08139 -0.00034
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C -0.19253 1.20784 0.00429 0.04092 -0.03014 -0.00076
C -0.88145 -0.00291 0.01272 -0.00014 0.04280 -0.00019
Cl -2.64466 -0.00805 0.02538 0.00001 -0.00205 0.00001
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H -0.72712 -2.14994 0.02362 -0.26841 0.09494 -0.00266
H 1.74559 -2.14800 0.00561 0.11877 -0.01858 0.01658
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H 3.76473 -0.82380 0.29780 -0.45200 -0.13358 0.09496
14
Model[21]: PATH=Frequencies;IRIntensity=39.26 km/mol;Frequency=1114.10 cm^-1
C -0.18545 -1.20964 0.01521 -0.01398 -0.06779 0.00068
C 1.20653 -1.20321 0.00878 0.05181 -0.03049 -0.00081
C 1.92290 0.00523 -0.00012 -0.00154 -0.00001 0.00059
C 1.19948 1.20948 -0.00208 0.05165 0.03079 -0.00108
C -0.19253 1.20784 0.00429 -0.01439 0.06771 0.00007
C -0.88145 -0.00291 0.01272 -0.20283 -0.00059 0.00104
Cl -2.64466 -0.00805 0.02538 0.02291 0.00007 -0.00015
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H 3.75984 0.84784 0.28973 -0.00471 -0.00315 0.00343
H -0.72712 -2.14994 0.02362 0.21659 -0.21328 -0.00205
H 1.74559 -2.14800 0.00561 0.21432 0.05596 0.00417
H 1.73298 2.15736 -0.01373 0.21470 -0.05467 0.00466
H -0.73970 2.14497 0.00428 0.21529 0.21451 -0.00397
H 3.76473 -0.82380 0.29780 -0.00466 0.00318 0.00339
14
Model[22]: PATH=Frequencies;IRIntensity=7.31 km/mol;Frequency=1162.25 cm^-1
C -0.18545 -1.20964 0.01521 -0.04285 -0.01376 0.00096
C 1.20653 -1.20321 0.00878 0.05472 0.01010 -0.00060
C 1.92290 0.00523 -0.00012 0.00004 -0.01549 0.00005
C 1.19948 1.20948 -0.00208 -0.05479 0.00980 0.00051
C -0.19253 1.20784 0.00429 0.04295 -0.01351 -0.00084
C -0.88145 -0.00291 0.01272 -0.00006 0.01834 -0.00008
Cl -2.64466 -0.00805 0.02538 0.00001 -0.00150 0.00001
N 3.31899 0.00898 -0.06688 0.00016 -0.05193 0.00025
H 3.75984 0.84784 0.28973 -0.28564 0.07293 0.05992
H -0.72712 -2.14994 0.02362 -0.29416 0.12662 -0.00216
H 1.74559 -2.14800 0.00561 0.41702 0.21400 0.00027
H 1.73298 2.15736 -0.01373 -0.41840 0.21161 -0.00219
H -0.73970 2.14497 0.00428 0.29355 0.12844 0.00100
H 3.76473 -0.82380 0.29780 0.28522 0.07402 -0.06063
14
Model[23]: PATH=Frequencies;IRIntensity=13.28 km/mol;Frequency=1211.16 cm^-1
C -0.18545 -1.20964 0.01521 0.03781 -0.02658 -0.00051
C 1.20653 -1.20321 0.00878 -0.04550 -0.01948 0.00098
C 1.92290 0.00523 -0.00012 0.01231 0.00004 0.00118
C 1.19948 1.20948 -0.00208 -0.04560 0.01922 0.00080
C -0.19253 1.20784 0.00429 0.03764 0.02680 -0.00075
C -0.88145 -0.00291 0.01272 0.01975 0.00005 -0.00014
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H 3.75984 0.84784 0.28973 -0.01765 0.00376 0.00857
H -0.72712 -2.14994 0.02362 0.39223 -0.22881 0.00176
H 1.74559 -2.14800 0.00561 -0.42162 -0.23223 -0.00409
H 1.73298 2.15736 -0.01373 -0.42281 0.22962 -0.00616
H -0.73970 2.14497 0.00428 0.39076 0.23106 -0.00032
H 3.76473 -0.82380 0.29780 -0.01768 -0.00379 0.00864
14
Model[24]: PATH=Frequencies;IRIntensity=65.87 km/mol;Frequency=1322.18 cm^-1
C -0.18545 -1.20964 0.01521 0.04178 0.04690 -0.00021
C 1.20653 -1.20321 0.00878 -0.05409 -0.01889 0.00165
C 1.92290 0.00523 -0.00012 -0.19112 -0.00064 -0.00620
C 1.19948 1.20948 -0.00208 -0.05430 0.01866 0.00148
C -0.19253 1.20784 0.00429 0.04213 -0.04658 0.00021
C -0.88145 -0.00291 0.01272 0.01498 -0.00006 -0.00022
Cl -2.64466 -0.00805 0.02538 -0.00321 -0.00001 0.00003
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H 3.75984 0.84784 0.28973 0.18053 -0.02326 -0.02314
H -0.72712 -2.14994 0.02362 0.19615 -0.03311 -0.00101
H 1.74559 -2.14800 0.00561 0.18013 0.12481 -0.00221
H 1.73298 2.15736 -0.01373 0.18113 -0.12389 -0.00109
H -0.73970 2.14497 0.00428 0.19613 0.03438 -0.00131
H 3.76473 -0.82380 0.29780 0.18026 0.02404 -0.02336
14
Model[25]: PATH=Frequencies;IRIntensity=2.97 km/mol;Frequency=1336.87 cm^-1
C -0.18545 -1.20964 0.01521 -0.00836 0.03333 -0.00013
C 1.20653 -1.20321 0.00878 0.05375 0.05124 -0.00067
C 1.92290 0.00523 -0.00012 0.00018 -0.02430 0.00012
C 1.19948 1.20948 -0.00208 -0.05399 0.05092 0.00021
C -0.19253 1.20784 0.00429 0.00812 0.03343 -0.00017
C -0.88145 -0.00291 0.01272 0.00047 -0.16241 0.00073
Cl -2.64466 -0.00805 0.02538 0.00000 0.00218 -0.00001
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H 3.75984 0.84784 0.28973 0.00989 -0.00349 -0.00903
H -0.72712 -2.14994 0.02362 -0.33012 0.22077 0.00097
H 1.74559 -2.14800 0.00561 -0.28234 -0.13520 -0.00127
H 1.73298 2.15736 -0.01373 0.28294 -0.13338 0.00249
H -0.73970 2.14497 0.00428 0.32858 0.22264 -0.00297
H 3.76473 -0.82380 0.29780 -0.01008 -0.00349 0.00909
14
Model[26]: PATH=Frequencies;IRIntensity=4.03 km/mol;Frequency=1368.77 cm^-1
C -0.18545 -1.20964 0.01521 0.09989 -0.05991 -0.00039
C 1.20653 -1.20321 0.00878 -0.05656 -0.02732 0.00162
C 1.92290 0.00523 -0.00012 -0.00044 0.13186 -0.00061
C 1.19948 1.20948 -0.00208 0.05667 -0.02700 -0.00137
C -0.19253 1.20784 0.00429 -0.09952 -0.06053 0.00093
C -0.88145 -0.00291 0.01272 -0.00016 0.05967 -0.00027
Cl -2.64466 -0.00805 0.02538 -0.00001 0.00128 -0.00001
N 3.31899 0.00898 -0.06688 0.00012 -0.03397 0.00016
H 3.75984 0.84784 0.28973 -0.20067 0.05384 0.04835
H -0.72712 -2.14994 0.02362 -0.24748 0.13806 0.00032
H 1.74559 -2.14800 0.00561 -0.15042 -0.07937 -0.00162
H 1.73298 2.15736 -0.01373 0.15102 -0.07857 0.00232
H -0.73970 2.14497 0.00428 0.24682 0.13953 -0.00156
H 3.76473 -0.82380 0.29780 0.20049 0.05457 -0.04887
14
Model[27]: PATH=Frequencies;IRIntensity=1.28 km/mol;Frequency=1477.02 cm^-1
C -0.18545 -1.20964 0.01521 0.08419 0.03286 -0.00052
C 1.20653 -1.20321 0.00878 -0.11215 0.00148 0.00025
C 1.92290 0.00523 -0.00012 0.00025 -0.08950 0.00041
C 1.19948 1.20948 -0.00208 0.11216 0.00213 -0.00026
C -0.19253 1.20784 0.00429 -0.08440 0.03236 0.00022
C -0.88145 -0.00291 0.01272 0.00026 -0.08552 0.00039
Cl -2.64466 -0.00805 0.02538 -0.00001 0.00315 -0.00001
N 3.31899 0.00898 -0.06688 -0.00010 0.03747 -0.00017
H 3.75984 0.84784 0.28973 0.15150 -0.03279 -0.02887
H -0.72712 -2.14994 0.02362 -0.08802 0.14548 -0.00042
H 1.74559 -2.14800 0.00561 0.22797 0.20523 0.00096
H 1.73298 2.15736 -0.01373 -0.22919 0.20388 -0.00280
H -0.73970 2.14497 0.00428 0.08722 0.14602 -0.00089
H 3.76473 -0.82380 0.29780 -0.15132 -0.03342 0.02917
14
Model[28]: PATH=Frequencies;IRIntensity=138.45 km/mol;Frequency=1546.64 cm^-1
C -0.18545 -1.20964 0.01521 0.08602 -0.06994 -0.00001
C 1.20653 -1.20321 0.00878 0.03204 0.05844 0.00003
C 1.92290 0.00523 -0.00012 -0.10836 -0.00034 -0.00219
C 1.19948 1.20948 -0.00208 0.03239 -0.05823 0.00055
C -0.19253 1.20784 0.00429 0.08558 0.07041 -0.00064
C -0.88145 -0.00291 0.01272 -0.08919 -0.00024 0.00039
Cl -2.64466 -0.00805 0.02538 0.00266 0.00001 -0.00001
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H 3.75984 0.84784 0.28973 0.06344 -0.01130 -0.01115
H -0.72712 -2.14994 0.02362 -0.27926 0.13088 0.00071
H 1.74559 -2.14800 0.00561 -0.25649 -0.09336 -0.00106
H 1.73298 2.15736 -0.01373 -0.25699 0.09183 -0.00190
H -0.73970 2.14497 0.00428 -0.27843 -0.13249 0.00190
H 3.76473 -0.82380 0.29780 0.06336 0.01155 -0.01126
14
Model[29]: PATH=Frequencies;IRIntensity=0.49 km/mol;Frequency=1637.93 cm^-1
C -0.18545 -1.20964 0.01521 0.04382 -0.08352 0.00020
C 1.20653 -1.20321 0.00878 0.03243 0.08450 -0.00051
C 1.92290 0.00523 -0.00012 0.00044 -0.15667 0.00071
C 1.19948 1.20948 -0.00208 -0.03286 0.08430 -0.00025
C -0.19253 1.20784 0.00429 -0.04342 -0.08380 0.00055
C -0.88145 -0.00291 0.01272 -0.00036 0.13115 -0.00059
Cl -2.64466 -0.00805 0.02538 0.00000 -0.00129 0.00001
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H 3.75984 0.84784 0.28973 0.11144 -0.02589 -0.02467
H -0.72712 -2.14994 0.02362 -0.11888 0.00208 0.00040
H 1.74559 -2.14800 0.00561 -0.10739 0.01187 -0.00043
H 1.73298 2.15736 -0.01373 0.10729 0.01256 0.00032
H -0.73970 2.14497 0.00428 0.11897 0.00285 -0.00042
H 3.76473 -0.82380 0.29780 -0.11144 -0.02642 0.02485
14
Model[30]: PATH=Frequencies;IRIntensity=14.10 km/mol;Frequency=1664.11 cm^-1
C -0.18545 -1.20964 0.01521 -0.10432 0.02468 0.00058
C 1.20653 -1.20321 0.00878 0.12141 0.03504 -0.00041
C 1.92290 0.00523 -0.00012 -0.09669 -0.00027 -0.00566
C 1.19948 1.20948 -0.00208 0.12161 -0.03437 -0.00010
C -0.19253 1.20784 0.00429 -0.10414 -0.02525 0.00081
C -0.88145 -0.00291 0.01272 0.05116 0.00013 -0.00039
Cl -2.64466 -0.00805 0.02538 0.00018 0.00000 0.00001
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H 3.75984 0.84784 0.28973 0.18964 -0.12246 0.04966
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H 1.74559 -2.14800 0.00561 -0.13409 -0.10805 -0.00036
H 1.73298 2.15736 -0.01373 -0.13475 0.10721 -0.00133
H -0.73970 2.14497 0.00428 0.08088 0.08534 -0.00099
H 3.76473 -0.82380 0.29780 0.18898 0.12405 0.04845
14
Model[31]: PATH=Frequencies;IRIntensity=94.61 km/mol;Frequency=1696.50 cm^-1
C -0.18545 -1.20964 0.01521 0.02959 -0.00932 0.00008
C 1.20653 -1.20321 0.00878 -0.03900 -0.01055 0.00120
C 1.92290 0.00523 -0.00012 0.05724 0.00006 -0.01381
C 1.19948 1.20948 -0.00208 -0.03906 0.01037 0.00111
C -0.19253 1.20784 0.00429 0.02951 0.00947 0.00000
C -0.88145 -0.00291 0.01272 -0.01378 -0.00002 0.00008
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H 3.75984 0.84784 0.28973 0.46132 -0.36300 0.20008
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H 1.74559 -2.14800 0.00561 0.02955 0.03233 -0.00191
H 1.73298 2.15736 -0.01373 0.02976 -0.03214 -0.00161
H -0.73970 2.14497 0.00428 -0.02712 -0.02411 -0.00104
H 3.76473 -0.82380 0.29780 0.45909 0.36759 0.19657
14
Model[32]: PATH=Frequencies;IRIntensity=14.35 km/mol;Frequency=3180.02 cm^-1
C -0.18545 -1.20964 0.01521 -0.00348 -0.00916 0.00008
C 1.20653 -1.20321 0.00878 -0.02807 0.04930 0.00014
C 1.92290 0.00523 -0.00012 0.00006 -0.00292 0.00001
C 1.19948 1.20948 -0.00208 0.02849 0.05076 -0.00060
C -0.19253 1.20784 0.00429 0.00363 -0.00940 0.00000
C -0.88145 -0.00291 0.01272 0.00001 -0.00047 0.00000
Cl -2.64466 -0.00805 0.02538 0.00000 0.00003 0.00000
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H 3.75984 0.84784 0.28973 -0.00147 0.00050 -0.00078
H -0.72712 -2.14994 0.02362 0.06008 0.10903 -0.00102
H 1.74559 -2.14800 0.00561 0.32214 -0.56966 -0.00215
H 1.73298 2.15736 -0.01373 -0.32707 -0.58642 0.00745
H -0.73970 2.14497 0.00428 -0.06244 0.11176 0.00004
H 3.76473 -0.82380 0.29780 0.00136 0.00043 0.00077
14
Model[33]: PATH=Frequencies;IRIntensity=18.93 km/mol;Frequency=3180.31 cm^-1
C -0.18545 -1.20964 0.01521 -0.00443 -0.01153 0.00011
C 1.20653 -1.20321 0.00878 -0.02770 0.05053 0.00013
C 1.92290 0.00523 -0.00012 -0.00389 -0.00005 -0.00005
C 1.19948 1.20948 -0.00208 -0.02668 -0.04941 0.00057
C -0.19253 1.20784 0.00429 -0.00439 0.01123 0.00000
C -0.88145 -0.00291 0.01272 -0.00043 -0.00001 0.00001
Cl -2.64466 -0.00805 0.02538 0.00000 0.00000 0.00000
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H 3.75984 0.84784 0.28973 0.00416 -0.00321 0.00029
H -0.72712 -2.14994 0.02362 0.07518 0.13575 -0.00123
H 1.74559 -2.14800 0.00561 0.32659 -0.58025 -0.00211
H 1.73298 2.15736 -0.01373 0.31489 0.56726 -0.00712
H -0.73970 2.14497 0.00428 0.07413 -0.13204 -0.00001
H 3.76473 -0.82380 0.29780 0.00418 0.00325 0.00028
14
Model[34]: PATH=Frequencies;IRIntensity=9.89 km/mol;Frequency=3218.40 cm^-1
C -0.18545 -1.20964 0.01521 -0.03086 -0.05296 0.00047
C 1.20653 -1.20321 0.00878 0.00815 -0.00988 -0.00004
C 1.92290 0.00523 -0.00012 0.00008 0.00133 -0.00001
C 1.19948 1.20948 -0.00208 -0.00715 -0.00863 0.00011
C -0.19253 1.20784 0.00429 0.02807 -0.04737 0.00001
C -0.88145 -0.00291 0.01272 -0.00023 0.00362 -0.00002
Cl -2.64466 -0.00805 0.02538 0.00001 -0.00002 0.00000
N 3.31899 0.00898 -0.06688 -0.00001 -0.00019 0.00000
H 3.75984 0.84784 0.28973 -0.00008 0.00008 0.00019
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H 1.74559 -2.14800 0.00561 -0.06713 0.11401 0.00043
H 1.73298 2.15736 -0.01373 0.05811 0.09986 -0.00127
H -0.73970 2.14497 0.00428 -0.31443 0.54118 -0.00005
H 3.76473 -0.82380 0.29780 -0.00006 0.00006 -0.00025
14
Model[35]: PATH=Frequencies;IRIntensity=0.51 km/mol;Frequency=3219.32 cm^-1
C -0.18545 -1.20964 0.01521 0.02681 0.04763 -0.00041
C 1.20653 -1.20321 0.00878 -0.00818 0.01114 0.00004
C 1.92290 0.00523 -0.00012 -0.00146 0.00007 0.00000
C 1.19948 1.20948 -0.00208 -0.00891 -0.01215 0.00015
C -0.19253 1.20784 0.00429 0.03029 -0.05289 0.00002
C -0.88145 -0.00291 0.01272 0.00401 0.00021 -0.00002
Cl -2.64466 -0.00805 0.02538 -0.00026 0.00000 0.00000
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H 3.75984 0.84784 0.28973 0.00130 -0.00009 0.00053
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H -0.73970 2.14497 0.00428 -0.34665 0.59795 -0.00007
H 3.76473 -0.82380 0.29780 0.00131 0.00011 0.00050
14
Model[36]: PATH=Frequencies;IRIntensity=14.77 km/mol;Frequency=3550.92 cm^-1
C -0.18545 -1.20964 0.01521 -0.00019 -0.00014 0.00019
C 1.20653 -1.20321 0.00878 0.00056 0.00038 0.00000
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C 1.19948 1.20948 -0.00208 0.00056 -0.00037 0.00001
C -0.19253 1.20784 0.00429 -0.00019 0.00014 0.00019
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Cl -2.64466 -0.00805 0.02538 0.00002 0.00000 -0.00001
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H 3.75984 0.84784 0.28973 0.29554 0.58308 0.22006
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H 1.74559 -2.14800 0.00561 -0.00046 -0.00126 -0.00159
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H 3.76473 -0.82380 0.29780 0.29887 -0.57906 0.22561
14
Model[37]: PATH=Frequencies;IRIntensity=9.81 km/mol;Frequency=3649.41 cm^-1
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C 1.20653 -1.20321 0.00878 0.00004 -0.00039 0.00011
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C -0.19253 1.20784 0.00429 0.00011 0.00004 -0.00001
C -0.88145 -0.00291 0.01272 0.00000 -0.00008 0.00000
Cl -2.64466 -0.00805 0.02538 0.00000 0.00000 0.00000
N 3.31899 0.00898 -0.06688 -0.00024 0.07956 -0.00039
H 3.75984 0.84784 0.28973 -0.29473 -0.55629 -0.23602
H -0.72712 -2.14994 0.02362 0.00018 0.00003 -0.00001
H 1.74559 -2.14800 0.00561 -0.00135 -0.00038 -0.00066
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H -0.73970 2.14497 0.00428 -0.00018 0.00003 0.00001
H 3.76473 -0.82380 0.29780 0.29805 -0.55238 0.24142
##$PEAKS=
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X: 4000.00,400.00 cm-1; 16 scans; mode ratio; resol 2.00 cm-1; apod strong
##DATA PROCESSING=
##MOLFORM= C6H6ClN
##MW=127.57
##CASREGISTRYNO= 106-47-8
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##END=
##TITLE=4-chloroaniline $$ Begin of the data block
##JCAMP-DX=5.00 $$ ACD/DocManager Library v 5.00
##DATA TYPE=NMR SPECTRUM
##DATA CLASS=XYDATA
##BLOCK ID=2
##ORIGIN=Dept of Chemistry, UWI, Jamaica
##OWNER=public domain
##DATE=13 Feb 2012 20:45:52
##.OBSERVE FREQUENCY=50.329
##.ACQUISITION TIME=2.608
##.ZERO FILL=0
##.OBSERVE NUCLEUS=^13C
##.ACQUISITION MODE=SIMULTANEOUS
##SPECTROMETER/DATA SYSTEM= Bruker Avance
4-chloroaniline
created with ArgusLab version 4.0.1
14 14 0 0 0 0 0 0 0 0 0 V2000
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1.2065 -1.2032 0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
##$PEAKS=
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##END=
##TITLE= 3-chloroaniline
##JCAMP-DX= 5.01
##DATA TYPE= INFRARED SPECTRUM
##DATA CLASS= XYDATA
##BLOCK ID=3
##ORIGIN= Chem. Dep't, UWI, JAMAICA
##OWNER= public domain
##LONGDATE= 2006/07/04 12:58:39.0090 -0400 $$ export date from JSpecView
##SPECTROMETER/DATA SYSTEM= PERKIN-ELMER 1000 FT-IR
##INSTRUMENT PARAMETERS=
X: 4400.00,500.00 cm-1; 16 scans; mode ratio; resol 0.50 cm-1; apod strong
##$MODELS=
3-chloroaniline
RLDSViewer 3D 0
14 14 0 0 0 0 0 0 0 0999 V2000
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0.7969 -1.9633 -0.1675 C 0 0 0 0 0 0 0 0 0 2
1.4855 -0.7383 -0.1787 C 0 0 0 0 0 0 0 0 0 3
0.7490 0.4543 -0.0807 C 0 0 0 0 0 0 0 0 0 4
-0.6361 0.3966 0.0252 C 0 0 0 0 0 0 0 0 0 5
-1.3316 -0.8102 0.0376 C 0 0 0 0 0 0 0 0 0 6
-2.4122 -0.8253 0.1206 H 0 0 0 0 0 0 0 0 0 7
2.8803 -0.7041 -0.2269 N 0 0 0 0 0 0 0 0 0 8
3.2765 0.1557 -0.5862 H 0 0 0 0 0 0 0 0 0 9
-1.5369 1.9087 0.1436 Cl 0 0 0 0 0 0 0 0 0 10
-1.1062 -2.9453 -0.0543 H 0 0 0 0 0 0 0 0 0 11
1.3562 -2.8933 -0.2386 H 0 0 0 0 0 0 0 0 0 12
1.2549 1.4149 -0.0826 H 0 0 0 0 0 0 0 0 0 13
3.3119 -1.5163 -0.6503 H 0 0 0 0 0 0 0 0 0 14
1 2 4 0 0 0
1 11 1 0 0 0
1 6 4 0 0 0
2 3 4 0 0 0
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4 13 1 0 0 0
4 5 4 0 0 0
5 10 1 0 0 0
5 6 4 0 0 0
6 7 1 0 0 0
8 14 1 0 0 0
8 9 1 0 0 0
M END
14
Model[1]: Jmol 12.1.39_dev 2011-02-16 09:29
C -0.58982 -1.98886 -0.06076
C 0.79692 -1.96333 -0.16754
C 1.48551 -0.73827 -0.17871
C 0.74903 0.45429 -0.08073
C -0.63613 0.39657 0.02524
C -1.33160 -0.81018 0.03762
H -2.41220 -0.82535 0.12061
N 2.88034 -0.70405 -0.22690
H 3.27654 0.15568 -0.58624
Cl -1.53688 1.90871 0.14362
H -1.10620 -2.94529 -0.05431
H 1.35615 -2.89331 -0.23861
H 1.25492 1.41493 -0.08263
H 3.31187 -1.51630 -0.65025
14
Model[2]: PATH=Frequencies;IRIntensity=1.70 km/mol;Frequency=183.48 cm^-1
C -0.58982 -1.98886 -0.06076 -0.00159 0.00084 -0.01998
C 0.79692 -1.96333 -0.16754 -0.00609 0.00309 -0.07799
C 1.48551 -0.73827 -0.17871 0.00195 -0.00048 0.02687
C 0.74903 0.45429 -0.08073 0.01229 -0.00525 0.16120
C -0.63613 0.39657 0.02524 0.00898 -0.00402 0.11863
C -1.33160 -0.81018 0.03762 0.00594 -0.00266 0.07870
H -2.41220 -0.82535 0.12061 0.00482 -0.00217 0.06420
N 2.88034 -0.70405 -0.22690 -0.00077 -0.00445 -0.05662
H 3.27654 0.15568 -0.58624 -0.02038 0.03525 0.01678
Cl -1.53688 1.90871 0.14362 -0.00538 0.00239 -0.07047
H -1.10620 -2.94529 -0.05431 -0.00648 0.00305 -0.08450
H 1.35615 -2.89331 -0.23861 -0.01538 0.00710 -0.20354
H 1.25492 1.41493 -0.08263 0.01510 -0.00663 0.20112
H 3.31187 -1.51630 -0.65025 -0.03605 0.04350 -0.18462
14
Model[3]: PATH=Frequencies;IRIntensity=4.56 km/mol;Frequency=226.28 cm^-1
C -0.58982 -1.98886 -0.06076 -0.00034 -0.00009 -0.00065
C 0.79692 -1.96333 -0.16754 0.01020 -0.00452 0.13290
C 1.48551 -0.73827 -0.17871 0.00417 -0.00212 0.05892
C 0.74903 0.45429 -0.08073 0.00705 -0.00341 0.09488
C -0.63613 0.39657 0.02524 -0.00128 0.00026 -0.01228
C -1.33160 -0.81018 0.03762 -0.01088 0.00440 -0.13519
H -2.41220 -0.82535 0.12061 -0.02129 0.00901 -0.26993
N 2.88034 -0.70405 -0.22690 -0.00106 0.00669 -0.11819
H 3.27654 0.15568 -0.58624 -0.06457 -0.00888 -0.22451
Cl -1.53688 1.90871 0.14362 0.00084 -0.00026 0.00933
H -1.10620 -2.94529 -0.05431 -0.00138 0.00037 -0.01831
H 1.35615 -2.89331 -0.23861 0.01583 -0.00607 0.19806
H 1.25492 1.41493 -0.08263 0.01095 -0.00547 0.13323
H 3.31187 -1.51630 -0.65025 -0.06018 -0.00749 -0.15035
14
Model[4]: PATH=Frequencies;IRIntensity=0.49 km/mol;Frequency=243.96 cm^-1
C -0.58982 -1.98886 -0.06076 -0.00248 -0.05002 -0.00119
C 0.79692 -1.96333 -0.16754 0.00292 -0.02364 0.00038
C 1.48551 -0.73827 -0.17871 -0.03355 -0.00209 0.00255
C 0.74903 0.45429 -0.08073 -0.07210 -0.04034 0.00273
C -0.63613 0.39657 0.02524 -0.06038 -0.05653 0.00235
C -1.33160 -0.81018 0.03762 -0.04586 -0.06930 0.00099
H -2.41220 -0.82535 0.12061 -0.04584 -0.10270 0.00003
N 2.88034 -0.70405 -0.22690 -0.04007 0.12631 0.00674
H 3.27654 0.15568 -0.58624 -0.13322 0.18249 0.03863
Cl -1.53688 1.90871 0.14362 0.09379 0.02771 -0.00612
H -1.10620 -2.94529 -0.05431 0.02347 -0.06437 -0.00300
H 1.35615 -2.89331 -0.23861 0.02111 -0.01239 -0.00015
H 1.25492 1.41493 -0.08263 -0.09877 -0.02675 0.00461
H 3.31187 -1.51630 -0.65025 0.05353 0.18742 -0.01449
14
Model[5]: PATH=Frequencies;IRIntensity=20.72 km/mol;Frequency=295.06 cm^-1
C -0.58982 -1.98886 -0.06076 0.00274 0.00271 -0.00077
C 0.79692 -1.96333 -0.16754 0.00238 -0.00370 0.03503
C 1.48551 -0.73827 -0.17871 0.00229 -0.00142 0.00250
C 0.74903 0.45429 -0.08073 0.00259 -0.00005 -0.03058
C -0.63613 0.39657 0.02524 0.00052 0.00364 -0.00262
C -1.33160 -0.81018 0.03762 0.00226 0.00647 -0.00875
H -2.41220 -0.82535 0.12061 0.00246 0.00590 -0.00625
N 2.88034 -0.70405 -0.22690 0.00387 -0.04467 -0.00431
H 3.27654 0.15568 -0.58624 0.03003 0.20999 0.63433
Cl -1.53688 1.90871 0.14362 -0.00588 0.00144 0.00287
H -1.10620 -2.94529 -0.05431 0.00016 0.00421 0.01643
H 1.35615 -2.89331 -0.23861 0.01077 -0.00318 0.10823
H 1.25492 1.41493 -0.08263 -0.00550 0.00499 -0.10110
H 3.31187 -1.51630 -0.65025 -0.03980 0.25768 -0.62971
14
Model[6]: PATH=Frequencies;IRIntensity=5.81 km/mol;Frequency=405.95 cm^-1
C -0.58982 -1.98886 -0.06076 -0.07957 0.05720 0.00899
C 0.79692 -1.96333 -0.16754 -0.07179 0.03838 0.00710
C 1.48551 -0.73827 -0.17871 -0.01295 0.01242 0.00135
C 0.74903 0.45429 -0.08073 0.03913 0.02617 -0.00233
C -0.63613 0.39657 0.02524 0.05650 0.00992 -0.00480
C -1.33160 -0.81018 0.03762 -0.02141 0.07115 0.00348
H -2.41220 -0.82535 0.12061 -0.02168 0.16367 0.00617
N 2.88034 -0.70405 -0.22690 -0.01861 0.06516 0.00296
H 3.27654 0.15568 -0.58624 -0.07466 0.09610 0.01547
Cl -1.53688 1.90871 0.14362 0.04450 -0.11337 -0.00709
H -1.10620 -2.94529 -0.05431 -0.09639 0.06671 0.01140
H 1.35615 -2.89331 -0.23861 -0.10522 0.01880 0.00694
H 1.25492 1.41493 -0.08263 0.04567 0.02239 0.00031
H 3.31187 -1.51630 -0.65025 0.03973 0.09779 0.00065
14
Model[7]: PATH=Frequencies;IRIntensity=0.06 km/mol;Frequency=427.26 cm^-1
C -0.58982 -1.98886 -0.06076 -0.02367 0.00659 0.00673
C 0.79692 -1.96333 -0.16754 -0.00695 -0.11346 -0.00652
C 1.48551 -0.73827 -0.17871 0.01370 -0.11706 -0.00704
C 0.74903 0.45429 -0.08073 0.04837 -0.08113 -0.00378
C -0.63613 0.39657 0.02524 0.05051 0.04049 -0.00633
C -1.33160 -0.81018 0.03762 0.03913 0.04687 -0.00282
H -2.41220 -0.82535 0.12061 0.03882 0.07629 -0.00150
N 2.88034 -0.70405 -0.22690 0.01539 0.09530 0.00410
H 3.27654 0.15568 -0.58624 -0.17350 0.16991 -0.02742
Cl -1.53688 1.90871 0.14362 -0.04847 0.03099 0.00495
H -1.10620 -2.94529 -0.05431 -0.10480 0.04996 0.01883
H 1.35615 -2.89331 -0.23861 -0.07259 -0.15176 -0.01435
H 1.25492 1.41493 -0.08263 0.14464 -0.13044 0.00620
H 3.31187 -1.51630 -0.65025 0.19366 0.17895 0.02497
14
Model[8]: PATH=Frequencies;IRIntensity=9.01 km/mol;Frequency=451.09 cm^-1
C -0.58982 -1.98886 -0.06076 0.01278 -0.00592 0.14787
C 0.79692 -1.96333 -0.16754 -0.00651 0.00640 -0.09358
C 1.48551 -0.73827 -0.17871 -0.00567 0.00600 -0.06904
C 0.74903 0.45429 -0.08073 0.00552 0.00057 0.08766
C -0.63613 0.39657 0.02524 -0.00919 0.00243 -0.10604
C -1.33160 -0.81018 0.03762 -0.00574 0.00028 -0.06726
H -2.41220 -0.82535 0.12061 -0.00396 -0.00155 -0.04450
N 2.88034 -0.70405 -0.22690 -0.00517 -0.00850 0.01345
H 3.27654 0.15568 -0.58624 0.04627 0.01780 0.13576
Cl -1.53688 1.90871 0.14362 0.00164 -0.00046 0.00876
H -1.10620 -2.94529 -0.05431 0.03347 -0.01552 0.38359
H 1.35615 -2.89331 -0.23861 -0.00235 0.00828 -0.08476
H 1.25492 1.41493 -0.08263 0.02061 -0.00710 0.31453
H 3.31187 -1.51630 -0.65025 0.02574 0.01601 -0.00015
14
Model[9]: PATH=Frequencies;IRIntensity=15.65 km/mol;Frequency=536.90 cm^-1
C -0.58982 -1.98886 -0.06076 0.04052 -0.06253 -0.00656
C 0.79692 -1.96333 -0.16754 0.01599 -0.04767 0.00477
C 1.48551 -0.73827 -0.17871 -0.10334 0.01223 -0.00544
C 0.74903 0.45429 -0.08073 0.02270 0.07498 0.00127
C -0.63613 0.39657 0.02524 0.05425 0.04296 0.01594
C -1.33160 -0.81018 0.03762 0.12433 -0.00479 -0.01467
H -2.41220 -0.82535 0.12061 0.12332 0.00831 -0.03208
N 2.88034 -0.70405 -0.22690 -0.16065 -0.00277 -0.00535
H 3.27654 0.15568 -0.58624 -0.08216 0.00357 0.11188
Cl -1.53688 1.90871 0.14362 0.00759 -0.00415 -0.00208
H -1.10620 -2.94529 -0.05431 -0.01807 -0.03021 -0.00339
H 1.35615 -2.89331 -0.23861 0.11328 0.01079 0.02025
H 1.25492 1.41493 -0.08263 0.09644 0.03482 -0.00421
H 3.31187 -1.51630 -0.65025 -0.10312 -0.02536 0.10989
14
Model[10]: PATH=Frequencies;IRIntensity=98.65 km/mol;Frequency=567.46 cm^-1
C -0.58982 -1.98886 -0.06076 0.00233 -0.01692 -0.00981
C 0.79692 -1.96333 -0.16754 -0.00297 -0.00336 -0.03538
C 1.48551 -0.73827 -0.17871 -0.01570 -0.00082 0.14938
C 0.74903 0.45429 -0.08073 0.00340 0.01426 0.00558
C -0.63613 0.39657 0.02524 -0.00442 0.01534 -0.15530
C -1.33160 -0.81018 0.03762 0.03036 -0.00461 0.05044
H -2.41220 -0.82535 0.12061 0.04148 -0.00542 0.19774
N 2.88034 -0.70405 -0.22690 0.00655 -0.00216 0.02008
H 3.27654 0.15568 -0.58624 -0.19629 -0.02588 -0.28553
Cl -1.53688 1.90871 0.14362 0.00310 -0.00147 0.01021
H -1.10620 -2.94529 -0.05431 -0.01222 -0.00891 -0.03822
H 1.35615 -2.89331 -0.23861 0.00680 0.01567 -0.20845
H 1.25492 1.41493 -0.08263 0.01522 0.00801 -0.03415
H 3.31187 -1.51630 -0.65025 -0.20844 0.05105 -0.32308
14
Model[11]: PATH=Frequencies;IRIntensity=263.81 km/mol;Frequency=629.09 cm^-1
C -0.58982 -1.98886 -0.06076 0.00808 0.02892 -0.02692
C 0.79692 -1.96333 -0.16754 0.01114 -0.00168 0.02090
C 1.48551 -0.73827 -0.17871 0.03649 -0.00911 0.07944
C 0.74903 0.45429 -0.08073 -0.00056 -0.01497 0.03042
C -0.63613 0.39657 0.02524 -0.01269 -0.00565 -0.10077
C -1.33160 -0.81018 0.03762 -0.02052 0.00510 0.04816
H -2.41220 -0.82535 0.12061 -0.01296 -0.01058 0.13560
N 2.88034 -0.70405 -0.22690 -0.04556 0.00041 -0.10861
H 3.27654 0.15568 -0.58624 0.22958 0.07219 0.42594
Cl -1.53688 1.90871 0.14362 -0.00143 -0.00043 0.00527
H -1.10620 -2.94529 -0.05431 0.01565 0.02398 -0.09482
H 1.35615 -2.89331 -0.23861 -0.02933 -0.01501 -0.12311
H 1.25492 1.41493 -0.08263 -0.02050 -0.00474 -0.02766
H 3.31187 -1.51630 -0.65025 0.23903 -0.08756 0.40062
14
Model[12]: PATH=Frequencies;IRIntensity=12.54 km/mol;Frequency=698.83 cm^-1
C -0.58982 -1.98886 -0.06076 0.09601 0.12662 0.05308
C 0.79692 -1.96333 -0.16754 0.07357 -0.03250 -0.04344
C 1.48551 -0.73827 -0.17871 -0.01272 -0.03005 0.05365
C 0.74903 0.45429 -0.08073 -0.07339 -0.06173 -0.02699
C -0.63613 0.39657 0.02524 -0.06005 0.05207 0.05315
C -1.33160 -0.81018 0.03762 -0.00724 0.06366 -0.03961
H -2.41220 -0.82535 0.12061 -0.01435 -0.05870 -0.16744
N 2.88034 -0.70405 -0.22690 -0.04227 -0.01879 0.00271
H 3.27654 0.15568 -0.58624 -0.04561 -0.02716 -0.02071
Cl -1.53688 1.90871 0.14362 0.01514 -0.03019 -0.00174
H -1.10620 -2.94529 -0.05431 0.05490 0.14993 0.00209
H 1.35615 -2.89331 -0.23861 0.00853 -0.05850 -0.19074
H 1.25492 1.41493 -0.08263 -0.05225 -0.07362 -0.17674
H 3.31187 -1.51630 -0.65025 -0.08165 -0.02937 -0.01710
14
Model[13]: PATH=Frequencies;IRIntensity=13.55 km/mol;Frequency=702.38 cm^-1
C -0.58982 -1.98886 -0.06076 -0.04262 -0.07226 0.09736
C 0.79692 -1.96333 -0.16754 -0.04589 0.02116 -0.05020
C 1.48551 -0.73827 -0.17871 0.02328 0.01159 0.10041
C 0.74903 0.45429 -0.08073 0.03780 0.03547 -0.04885
C -0.63613 0.39657 0.02524 0.04224 -0.03533 0.06491
C -1.33160 -0.81018 0.03762 -0.00652 -0.03254 -0.06822
H -2.41220 -0.82535 0.12061 -0.02492 0.04600 -0.28842
N 2.88034 -0.70405 -0.22690 0.01606 0.01088 -0.02365
H 3.27654 0.15568 -0.58624 0.03918 0.03415 0.06666
Cl -1.53688 1.90871 0.14362 -0.00902 0.01748 0.00272
H -1.10620 -2.94529 -0.05431 -0.02827 -0.08177 -0.03300
H 1.35615 -2.89331 -0.23861 -0.04768 0.04318 -0.37059
H 1.25492 1.41493 -0.08263 -0.00880 0.05993 -0.33360
H 3.31187 -1.51630 -0.65025 0.06166 -0.00299 0.05728
14
Model[14]: PATH=Frequencies;IRIntensity=44.31 km/mol;Frequency=781.70 cm^-1
C -0.58982 -1.98886 -0.06076 0.00565 -0.00157 0.04759
C 0.79692 -1.96333 -0.16754 0.00614 -0.00216 0.07351
C 1.48551 -0.73827 -0.17871 -0.01056 0.00323 -0.07909
C 0.74903 0.45429 -0.08073 -0.00422 0.00140 -0.00481
C -0.63613 0.39657 0.02524 -0.00833 0.00620 -0.05730
C -1.33160 -0.81018 0.03762 0.01021 -0.00214 0.08800
H -2.41220 -0.82535 0.12061 -0.03557 0.01339 -0.50474
N 2.88034 -0.70405 -0.22690 0.00478 -0.00493 0.02001
H 3.27654 0.15568 -0.58624 -0.00720 -0.00197 0.00499
Cl -1.53688 1.90871 0.14362 0.00124 -0.00133 0.00285
H -1.10620 -2.94529 -0.05431 -0.03934 0.01920 -0.49723
H 1.35615 -2.89331 -0.23861 -0.02573 0.01143 -0.35463
H 1.25492 1.41493 -0.08263 0.01656 -0.00915 0.21788
H 3.31187 -1.51630 -0.65025 -0.00500 0.02262 -0.05188
14
Model[15]: PATH=Frequencies;IRIntensity=35.49 km/mol;Frequency=863.18 cm^-1
C -0.58982 -1.98886 -0.06076 -0.00720 -0.00910 -0.00995
C 0.79692 -1.96333 -0.16754 -0.00077 -0.01436 0.02102
C 1.48551 -0.73827 -0.17871 -0.01284 0.00480 -0.08426
C 0.74903 0.45429 -0.08073 -0.00362 0.00041 0.14721
C -0.63613 0.39657 0.02524 -0.01569 0.01949 -0.04721
C -1.33160 -0.81018 0.03762 0.01557 0.00515 0.00890
H -2.41220 -0.82535 0.12061 0.01243 0.00264 -0.02927
N 2.88034 -0.70405 -0.22690 0.01821 0.00276 0.02249
H 3.27654 0.15568 -0.58624 0.02816 -0.02019 -0.03441
Cl -1.53688 1.90871 0.14362 0.00312 -0.00381 0.00331
H -1.10620 -2.94529 -0.05431 -0.03360 0.00503 0.00343
H 1.35615 -2.89331 -0.23861 -0.00041 -0.01023 -0.03651
H 1.25492 1.41493 -0.08263 -0.07919 0.03878 -0.75621
H 3.31187 -1.51630 -0.65025 0.00347 0.00165 0.00053
14
Model[16]: PATH=Frequencies;IRIntensity=2.10 km/mol;Frequency=876.49 cm^-1
C -0.58982 -1.98886 -0.06076 -0.00164 -0.00594 0.00545
C 0.79692 -1.96333 -0.16754 0.00633 -0.00937 0.10916
C 1.48551 -0.73827 -0.17871 -0.00819 0.00345 -0.04961
C 0.74903 0.45429 -0.08073 -0.01014 0.00664 -0.00499
C -0.63613 0.39657 0.02524 -0.00742 0.01082 0.03036
C -1.33160 -0.81018 0.03762 0.00200 0.00534 -0.09622
H -2.41220 -0.82535 0.12061 0.05288 -0.02453 0.56328
N 2.88034 -0.70405 -0.22690 0.01138 -0.00340 0.01327
H 3.27654 0.15568 -0.58624 0.01051 -0.00372 0.00598
Cl -1.53688 1.90871 0.14362 0.00188 -0.00242 -0.00308
H -1.10620 -2.94529 -0.05431 -0.01899 0.00304 -0.04243
H 1.35615 -2.89331 -0.23861 -0.04904 0.01080 -0.59471
H 1.25492 1.41493 -0.08263 -0.00278 0.00321 0.08348
H 3.31187 -1.51630 -0.65025 0.01112 0.01213 -0.02365
14
Model[17]: PATH=Frequencies;IRIntensity=45.39 km/mol;Frequency=903.62 cm^-1
C -0.58982 -1.98886 -0.06076 -0.04815 -0.06972 0.00120
C 0.79692 -1.96333 -0.16754 -0.01468 -0.09118 -0.01596
C 1.48551 -0.73827 -0.17871 -0.00536 0.01828 0.02590
C 0.74903 0.45429 -0.08073 -0.08899 0.06523 -0.01152
C -0.63613 0.39657 0.02524 -0.08896 0.11241 0.01443
C -1.33160 -0.81018 0.03762 0.07213 0.02739 0.00167
H -2.41220 -0.82535 0.12061 0.06666 -0.00215 -0.04648
N 2.88034 -0.70405 -0.22690 0.10133 0.00406 -0.02375
H 3.27654 0.15568 -0.58624 0.19952 -0.01197 0.04763
Cl -1.53688 1.90871 0.14362 0.01776 -0.02209 -0.00231
H -1.10620 -2.94529 -0.05431 -0.21748 0.01886 0.02916
H 1.35615 -2.89331 -0.23861 0.01278 -0.08518 0.05234
H 1.25492 1.41493 -0.08263 -0.10537 0.07827 0.10634
H 3.31187 -1.51630 -0.65025 0.09144 -0.03080 0.03393
14
Model[18]: PATH=Frequencies;IRIntensity=0.32 km/mol;Frequency=979.56 cm^-1
C -0.58982 -1.98886 -0.06076 -0.00751 0.00419 -0.11303
C 0.79692 -1.96333 -0.16754 0.00234 0.00202 0.05900
C 1.48551 -0.73827 -0.17871 -0.00012 -0.00045 0.00247
C 0.74903 0.45429 -0.08073 -0.00205 -0.00095 -0.01441
C -0.63613 0.39657 0.02524 -0.00033 0.00059 0.00363
C -1.33160 -0.81018 0.03762 0.00752 -0.00294 0.05531
H -2.41220 -0.82535 0.12061 -0.02314 0.00750 -0.34405
N 2.88034 -0.70405 -0.22690 -0.00008 -0.00150 0.00200
H 3.27654 0.15568 -0.58624 -0.00773 0.00178 0.00106
Cl -1.53688 1.90871 0.14362 0.00009 -0.00002 0.00051
H -1.10620 -2.94529 -0.05431 0.06026 -0.02660 0.70819
H 1.35615 -2.89331 -0.23861 -0.03556 0.01149 -0.36032
H 1.25492 1.41493 -0.08263 0.00379 -0.00396 0.03776
H 3.31187 -1.51630 -0.65025 0.00212 0.00211 -0.00412
14
Model[19]: PATH=Frequencies;IRIntensity=8.10 km/mol;Frequency=1012.23 cm^-1
C -0.58982 -1.98886 -0.06076 -0.01222 -0.03225 0.00187
C 0.79692 -1.96333 -0.16754 -0.07130 0.14881 0.00810
C 1.48551 -0.73827 -0.17871 0.00596 -0.00343 0.00345
C 0.74903 0.45429 -0.08073 -0.05946 -0.14769 -0.00151
C -0.63613 0.39657 0.02524 -0.01580 0.03875 0.00276
C -1.33160 -0.81018 0.03762 0.13947 0.00258 -0.01149
H -2.41220 -0.82535 0.12061 0.14452 -0.00097 -0.00706
N 2.88034 -0.70405 -0.22690 -0.00005 -0.00116 -0.00664
H 3.27654 0.15568 -0.58624 -0.00252 0.01233 0.02787
Cl -1.53688 1.90871 0.14362 -0.00038 -0.00046 -0.00001
H -1.10620 -2.94529 -0.05431 0.02668 -0.04711 -0.01532
H 1.35615 -2.89331 -0.23861 -0.02809 0.17972 0.02140
H 1.25492 1.41493 -0.08263 0.00702 -0.18818 -0.00210
H 3.31187 -1.51630 -0.65025 0.02538 -0.00454 0.03004
14
Model[20]: PATH=Frequencies;IRIntensity=3.00 km/mol;Frequency=1096.24 cm^-1
C -0.58982 -1.98886 -0.06076 0.02969 0.04648 -0.00002
C 0.79692 -1.96333 -0.16754 -0.05641 0.04359 0.00242
C 1.48551 -0.73827 -0.17871 -0.00773 -0.06495 -0.00065
C 0.74903 0.45429 -0.08073 0.01947 0.08710 0.00360
C -0.63613 0.39657 0.02524 -0.03783 0.04920 0.00453
C -1.33160 -0.81018 0.03762 0.01685 -0.06910 -0.00370
H -2.41220 -0.82535 0.12061 0.02198 -0.42278 -0.01560
N 2.88034 -0.70405 -0.22690 0.01489 -0.05702 -0.00391
H 3.27654 0.15568 -0.58624 -0.38185 0.11111 -0.04240
Cl -1.53688 1.90871 0.14362 0.00585 -0.00496 -0.00062
H -1.10620 -2.94529 -0.05431 0.11879 0.00385 -0.01326
H 1.35615 -2.89331 -0.23861 -0.19733 -0.03523 0.03259
H 1.25492 1.41493 -0.08263 0.04429 0.08296 -0.01215
H 3.31187 -1.51630 -0.65025 0.41240 0.12500 0.05305
14
Model[21]: PATH=Frequencies;IRIntensity=26.29 km/mol;Frequency=1106.24 cm^-1
C -0.58982 -1.98886 -0.06076 -0.00989 -0.08906 -0.00267
C 0.79692 -1.96333 -0.16754 0.04734 0.02888 -0.00259
C 1.48551 -0.73827 -0.17871 -0.00423 -0.01482 0.00062
C 0.74903 0.45429 -0.08073 0.04242 -0.01474 -0.00253
C -0.63613 0.39657 0.02524 -0.04805 0.13725 0.00807
C -1.33160 -0.81018 0.03762 -0.10656 0.01912 0.00892
H -2.41220 -0.82535 0.12061 -0.12055 0.09206 0.01273
N 2.88034 -0.70405 -0.22690 -0.00412 -0.01091 -0.00182
H 3.27654 0.15568 -0.58624 -0.06390 0.01715 0.00006
Cl -1.53688 1.90871 0.14362 0.00620 -0.01501 -0.00095
H -1.10620 -2.94529 -0.05431 0.23333 -0.22896 -0.02367
H 1.35615 -2.89331 -0.23861 0.27733 0.16471 -0.01968
H 1.25492 1.41493 -0.08263 0.38198 -0.18743 -0.04540
H 3.31187 -1.51630 -0.65025 0.07422 0.02150 0.01729
14
Model[22]: PATH=Frequencies;IRIntensity=1.32 km/mol;Frequency=1151.58 cm^-1
C -0.58982 -1.98886 -0.06076 0.01938 0.01996 -0.00028
C 0.79692 -1.96333 -0.16754 -0.05944 -0.01792 0.00447
C 1.48551 -0.73827 -0.17871 -0.00494 0.03080 0.00150
C 0.74903 0.45429 -0.08073 0.05832 -0.00872 -0.00529
C -0.63613 0.39657 0.02524 -0.02757 0.03689 0.00302
C -1.33160 -0.81018 0.03762 -0.00293 -0.04558 -0.00139
H -2.41220 -0.82535 0.12061 0.00086 -0.41111 -0.01407
N 2.88034 -0.70405 -0.22690 0.00194 0.06326 0.00169
H 3.27654 0.15568 -0.58624 0.36663 -0.08734 0.04396
Cl -1.53688 1.90871 0.14362 0.00178 -0.00293 -0.00020
H -1.10620 -2.94529 -0.05431 0.06671 -0.00340 -0.00787
H 1.35615 -2.89331 -0.23861 -0.34215 -0.18722 0.01999
H 1.25492 1.41493 -0.08263 0.37483 -0.17323 -0.03464
H 3.31187 -1.51630 -0.65025 -0.35101 -0.09877 -0.04809
14
Model[23]: PATH=Frequencies;IRIntensity=4.55 km/mol;Frequency=1201.44 cm^-1
C -0.58982 -1.98886 -0.06076 -0.05652 0.02702 0.00473
C 0.79692 -1.96333 -0.16754 0.03986 0.01841 -0.00137
C 1.48551 -0.73827 -0.17871 -0.00460 0.00275 0.00124
C 0.74903 0.45429 -0.08073 0.02843 -0.01619 -0.00291
C -0.63613 0.39657 0.02524 0.00732 -0.00629 -0.00075
C -1.33160 -0.81018 0.03762 -0.01021 -0.03230 -0.00031
H -2.41220 -0.82535 0.12061 -0.00524 -0.42864 -0.01476
N 2.88034 -0.70405 -0.22690 -0.00200 -0.00075 -0.00126
H 3.27654 0.15568 -0.58624 0.00840 -0.00287 0.00682
Cl -1.53688 1.90871 0.14362 -0.00088 0.00085 0.00011
H -1.10620 -2.94529 -0.05431 -0.57559 0.30679 0.05783
H 1.35615 -2.89331 -0.23861 0.43591 0.25640 -0.03265
H 1.25492 1.41493 -0.08263 0.13685 -0.07348 -0.01534
H 3.31187 -1.51630 -0.65025 0.00705 0.00116 0.00435
14
Model[24]: PATH=Frequencies;IRIntensity=28.96 km/mol;Frequency=1308.60 cm^-1
C -0.58982 -1.98886 -0.06076 -0.04740 -0.04752 0.00211
C 0.79692 -1.96333 -0.16754 0.02806 0.00851 -0.00037
C 1.48551 -0.73827 -0.17871 0.14501 -0.01757 -0.01777
C 0.74903 0.45429 -0.08073 0.03703 -0.03147 -0.00357
C -0.63613 0.39657 0.02524 0.01918 0.09661 0.00213
C -1.33160 -0.81018 0.03762 -0.02002 0.01406 0.00190
H -2.41220 -0.82535 0.12061 -0.02237 -0.28825 -0.00710
N 2.88034 -0.70405 -0.22690 -0.07843 0.01026 0.01212
H 3.27654 0.15568 -0.58624 -0.07739 -0.00012 0.00205
Cl -1.53688 1.90871 0.14362 0.00067 -0.00504 -0.00023
H -1.10620 -2.94529 -0.05431 -0.00329 -0.07971 -0.00314
H 1.35615 -2.89331 -0.23861 -0.08003 -0.06603 0.00241
H 1.25492 1.41493 -0.08263 -0.46422 0.23945 0.04802
H 3.31187 -1.51630 -0.65025 -0.21363 -0.04218 -0.01714
14
Model[25]: PATH=Frequencies;IRIntensity=9.83 km/mol;Frequency=1349.89 cm^-1
C -0.58982 -1.98886 -0.06076 0.02518 -0.04501 -0.00330
C 0.79692 -1.96333 -0.16754 0.03541 0.01596 -0.00232
C 1.48551 -0.73827 -0.17871 0.10758 0.07738 -0.00949
C 0.74903 0.45429 -0.08073 0.02802 0.00463 -0.00029
C -0.63613 0.39657 0.02524 -0.10409 -0.02695 0.00704
C -1.33160 -0.81018 0.03762 0.01358 -0.00745 -0.00140
H -2.41220 -0.82535 0.12061 0.00831 0.28249 0.00985
N 2.88034 -0.70405 -0.22690 -0.05271 -0.03020 0.00662
H 3.27654 0.15568 -0.58624 -0.25468 0.04971 -0.02140
Cl -1.53688 1.90871 0.14362 0.00208 -0.00075 -0.00018
H -1.10620 -2.94529 -0.05431 -0.37334 0.16732 0.03455
H 1.35615 -2.89331 -0.23861 -0.29835 -0.19007 0.01950
H 1.25492 1.41493 -0.08263 0.26471 -0.11175 -0.03011
H 3.31187 -1.51630 -0.65025 0.05540 0.02718 0.01804
14
Model[26]: PATH=Frequencies;IRIntensity=13.73 km/mol;Frequency=1366.97 cm^-1
C -0.58982 -1.98886 -0.06076 -0.08051 0.04259 0.00766
C 0.79692 -1.96333 -0.16754 0.10491 0.06030 -0.00522
C 1.48551 -0.73827 -0.17871 0.01787 -0.09182 -0.00503
C 0.74903 0.45429 -0.08073 -0.10117 0.05361 0.00902
C -0.63613 0.39657 0.02524 0.07200 0.05296 -0.00363
C -1.33160 -0.81018 0.03762 0.00250 -0.13318 -0.00482
H -2.41220 -0.82535 0.12061 -0.00364 0.23153 0.00837
N 2.88034 -0.70405 -0.22690 -0.00785 0.01125 0.00129
H 3.27654 0.15568 -0.58624 0.08698 -0.02586 0.02158
Cl -1.53688 1.90871 0.14362 0.00102 0.00026 -0.00006
H -1.10620 -2.94529 -0.05431 -0.05405 0.02766 0.00437
H 1.35615 -2.89331 -0.23861 -0.16992 -0.10568 0.01116
H 1.25492 1.41493 -0.08263 0.14276 -0.07412 -0.01522
H 3.31187 -1.51630 -0.65025 -0.11418 -0.03370 -0.02209
14
Model[27]: PATH=Frequencies;IRIntensity=11.66 km/mol;Frequency=1499.00 cm^-1
C -0.58982 -1.98886 -0.06076 -0.01876 -0.05768 -0.00054
C 0.79692 -1.96333 -0.16754 0.07880 0.00873 -0.00639
C 1.48551 -0.73827 -0.17871 -0.06077 0.11031 0.01011
C 0.74903 0.45429 -0.08073 -0.07556 -0.04265 0.00433
C -0.63613 0.39657 0.02524 0.12597 0.00652 -0.00960
C -1.33160 -0.81018 0.03762 -0.04145 0.06783 0.00559
H -2.41220 -0.82535 0.12061 -0.04124 -0.31557 -0.00793
N 2.88034 -0.70405 -0.22690 0.01935 -0.03555 -0.00427
H 3.27654 0.15568 -0.58624 -0.11470 0.02560 -0.01521
Cl -1.53688 1.90871 0.14362 -0.00325 0.00063 0.00027
H -1.10620 -2.94529 -0.05431 -0.05310 -0.05313 0.00227
H 1.35615 -2.89331 -0.23861 -0.28297 -0.21315 0.01826
H 1.25492 1.41493 -0.08263 0.04679 -0.12462 -0.00864
H 3.31187 -1.51630 -0.65025 0.19113 0.04515 0.01966
14
Model[28]: PATH=Frequencies;IRIntensity=72.84 km/mol;Frequency=1534.73 cm^-1
C -0.58982 -1.98886 -0.06076 -0.12094 0.04855 0.01115
C 0.79692 -1.96333 -0.16754 0.01107 -0.05493 -0.00235
C 1.48551 -0.73827 -0.17871 0.10519 0.02727 -0.00993
C 0.74903 0.45429 -0.08073 -0.06803 0.04626 0.00737
C -0.63613 0.39657 0.02524 -0.02234 -0.08025 -0.00094
C -1.33160 -0.81018 0.03762 0.06507 0.05942 -0.00308
H -2.41220 -0.82535 0.12061 0.08268 -0.20070 -0.01301
N 2.88034 -0.70405 -0.22690 -0.02830 -0.01133 0.00498
H 3.27654 0.15568 -0.58624 -0.10601 0.01888 -0.00740
Cl -1.53688 1.90871 0.14362 0.00022 0.00261 0.00007
H -1.10620 -2.94529 -0.05431 0.32744 -0.19573 -0.03228
H 1.35615 -2.89331 -0.23861 0.18428 0.03248 -0.01482
H 1.25492 1.41493 -0.08263 0.28094 -0.13433 -0.02995
H 3.31187 -1.51630 -0.65025 -0.02661 -0.00541 -0.00065
14
Model[29]: PATH=Frequencies;IRIntensity=43.38 km/mol;Frequency=1634.55 cm^-1
C -0.58982 -1.98886 -0.06076 -0.04971 0.08833 0.00692
C 0.79692 -1.96333 -0.16754 -0.02728 -0.08613 -0.00080
C 1.48551 -0.73827 -0.17871 -0.00264 0.15106 0.00555
C 0.74903 0.45429 -0.08073 0.03548 -0.07749 -0.00543
C -0.63613 0.39657 0.02524 0.02283 0.07641 0.00084
C -1.33160 -0.81018 0.03762 0.01101 -0.14011 -0.00568
H -2.41220 -0.82535 0.12061 0.00693 0.16483 0.00518
N 2.88034 -0.70405 -0.22690 -0.00114 -0.02469 -0.00065
H 3.27654 0.15568 -0.58624 -0.10569 0.02021 -0.01606
Cl -1.53688 1.90871 0.14362 -0.00078 0.00016 0.00006
H -1.10620 -2.94529 -0.05431 0.13180 -0.00279 -0.01050
H 1.35615 -2.89331 -0.23861 0.11511 -0.00733 -0.01019
H 1.25492 1.41493 -0.08263 -0.09567 -0.01258 0.00795
H 3.31187 -1.51630 -0.65025 0.11322 0.03164 0.01371
14
Model[30]: PATH=Frequencies;IRIntensity=91.65 km/mol;Frequency=1663.33 cm^-1
C -0.58982 -1.98886 -0.06076 0.11225 -0.02086 -0.00928
C 0.79692 -1.96333 -0.16754 -0.12832 -0.04131 0.00884
C 1.48551 -0.73827 -0.17871 0.09386 0.00814 -0.01272
C 0.74903 0.45429 -0.08073 -0.11685 0.02857 0.01036
C -0.63613 0.39657 0.02524 0.10040 0.03332 -0.00647
C -1.33160 -0.81018 0.03762 -0.05098 -0.01590 0.00328
H -2.41220 -0.82535 0.12061 -0.05723 0.02439 0.00582
N 2.88034 -0.70405 -0.22690 0.00897 -0.00015 -0.00229
H 3.27654 0.15568 -0.58624 -0.17442 0.10595 0.05891
Cl -1.53688 1.90871 0.14362 -0.00071 -0.00089 0.00002
H -1.10620 -2.94529 -0.05431 -0.09087 0.09485 0.01009
H 1.35615 -2.89331 -0.23861 0.13797 0.11899 -0.00803
H 1.25492 1.41493 -0.08263 0.12535 -0.09985 -0.01498
H 3.31187 -1.51630 -0.65025 -0.16421 -0.11565 0.05072
14
Model[31]: PATH=Frequencies;IRIntensity=121.75 km/mol;Frequency=1696.13 cm^-1
C -0.58982 -1.98886 -0.06076 -0.02810 0.00826 0.00260
C 0.79692 -1.96333 -0.16754 0.03641 0.01025 -0.00145
C 1.48551 -0.73827 -0.17871 -0.05500 -0.00070 -0.00936
C 0.74903 0.45429 -0.08073 0.03438 -0.00874 -0.00200
C -0.63613 0.39657 0.02524 -0.02424 -0.01002 0.00169
C -1.33160 -0.81018 0.03762 0.01164 0.00270 -0.00083
H -2.41220 -0.82535 0.12061 0.01347 -0.00441 -0.00017
N 2.88034 -0.70405 -0.22690 0.08628 0.00264 -0.02549
H 3.27654 0.15568 -0.58624 -0.45741 0.35011 0.24916
Cl -1.53688 1.90871 0.14362 0.00013 0.00033 -0.00002
H -1.10620 -2.94529 -0.05431 0.02757 -0.02310 -0.00433
H 1.35615 -2.89331 -0.23861 -0.02559 -0.03147 -0.00054
H 1.25492 1.41493 -0.08263 -0.02490 0.02667 0.00107
H 3.31187 -1.51630 -0.65025 -0.43992 -0.38659 0.22122
14
Model[32]: PATH=Frequencies;IRIntensity=11.10 km/mol;Frequency=3179.33 cm^-1
C -0.58982 -1.98886 -0.06076 -0.01787 -0.03715 0.00007
C 0.79692 -1.96333 -0.16754 -0.03488 0.06071 0.00454
C 1.48551 -0.73827 -0.17871 -0.00226 -0.00160 0.00017
C 0.74903 0.45429 -0.08073 0.00038 -0.00019 -0.00003
C -0.63613 0.39657 0.02524 0.00039 -0.00005 -0.00003
C -1.33160 -0.81018 0.03762 0.00516 0.00067 -0.00038
H -2.41220 -0.82535 0.12061 -0.06879 -0.00187 0.00526
N 2.88034 -0.70405 -0.22690 0.00017 0.00010 -0.00007
H 3.27654 0.15568 -0.58624 0.00165 -0.00178 0.00016
Cl -1.53688 1.90871 0.14362 -0.00001 0.00000 0.00000
H -1.10620 -2.94529 -0.05431 0.23129 0.43365 -0.00265
H 1.35615 -2.89331 -0.23861 0.41537 -0.70094 -0.05275
H 1.25492 1.41493 -0.08263 -0.00059 0.00035 0.00002
H 3.31187 -1.51630 -0.65025 0.00338 0.00256 -0.00075
14
Model[33]: PATH=Frequencies;IRIntensity=21.28 km/mol;Frequency=3197.87 cm^-1
C -0.58982 -1.98886 -0.06076 0.03487 0.06046 -0.00059
C 0.79692 -1.96333 -0.16754 -0.02445 0.03669 0.00301
C 1.48551 -0.73827 -0.17871 -0.00153 -0.00188 0.00006
C 0.74903 0.45429 -0.08073 0.00367 0.00578 -0.00006
C -0.63613 0.39657 0.02524 -0.00045 0.00027 0.00005
C -1.33160 -0.81018 0.03762 -0.01486 -0.00272 0.00105
H -2.41220 -0.82535 0.12061 0.18794 0.00643 -0.01432
N 2.88034 -0.70405 -0.22690 0.00025 0.00022 0.00005
H 3.27654 0.15568 -0.58624 0.00131 -0.00036 -0.00031
Cl -1.53688 1.90871 0.14362 0.00002 -0.00001 0.00000
H -1.10620 -2.94529 -0.05431 -0.37774 -0.69503 0.00491
H 1.35615 -2.89331 -0.23861 0.25241 -0.41863 -0.03186
H 1.25492 1.41493 -0.08263 -0.03728 -0.06987 0.00012
H 3.31187 -1.51630 -0.65025 0.00195 0.00067 -0.00110
14
Model[34]: PATH=Frequencies;IRIntensity=4.09 km/mol;Frequency=3207.31 cm^-1
C -0.58982 -1.98886 -0.06076 -0.00299 -0.00474 0.00007
C 0.79692 -1.96333 -0.16754 0.00156 -0.00335 -0.00023
C 1.48551 -0.73827 -0.17871 0.00272 -0.00216 -0.00034
C 0.74903 0.45429 -0.08073 0.03916 0.07312 -0.00024
C -0.63613 0.39657 0.02524 -0.00355 0.00106 0.00033
C -1.33160 -0.81018 0.03762 0.00266 -0.00053 -0.00022
H -2.41220 -0.82535 0.12061 -0.03271 -0.00015 0.00252
N 2.88034 -0.70405 -0.22690 -0.00025 0.00014 0.00007
H 3.27654 0.15568 -0.58624 -0.00373 0.00245 0.00097
Cl -1.53688 1.90871 0.14362 0.00009 -0.00015 -0.00001
H -1.10620 -2.94529 -0.05431 0.02981 0.05463 -0.00038
H 1.35615 -2.89331 -0.23861 -0.01996 0.03445 0.00261
H 1.25492 1.41493 -0.08263 -0.44202 -0.84108 0.00135
H 3.31187 -1.51630 -0.65025 -0.00205 -0.00196 -0.00014
14
Model[35]: PATH=Frequencies;IRIntensity=2.98 km/mol;Frequency=3232.16 cm^-1
C -0.58982 -1.98886 -0.06076 0.00671 0.01775 0.00010
C 0.79692 -1.96333 -0.16754 -0.00308 0.00286 0.00033
C 1.48551 -0.73827 -0.17871 -0.00015 -0.00022 0.00003
C 0.74903 0.45429 -0.08073 -0.00133 -0.00116 0.00006
C -0.63613 0.39657 0.02524 -0.00077 -0.00375 -0.00007
C -1.33160 -0.81018 0.03762 0.08196 0.00133 -0.00629
H -2.41220 -0.82535 0.12061 -0.92830 -0.01513 0.07116
N 2.88034 -0.70405 -0.22690 -0.00003 0.00004 -0.00009
H 3.27654 0.15568 -0.58624 -0.00008 -0.00062 0.00048
Cl -1.53688 1.90871 0.14362 -0.00008 0.00017 0.00001
H -1.10620 -2.94529 -0.05431 -0.09014 -0.17322 0.00090
H 1.35615 -2.89331 -0.23861 0.02163 -0.03341 -0.00267
H 1.25492 1.41493 -0.08263 0.00840 0.01502 -0.00007
H 3.31187 -1.51630 -0.65025 -0.00025 0.00059 0.00052
14
Model[36]: PATH=Frequencies;IRIntensity=15.72 km/mol;Frequency=3551.82 cm^-1
C -0.58982 -1.98886 -0.06076 0.00021 0.00012 0.00019
C 0.79692 -1.96333 -0.16754 -0.00056 -0.00039 0.00005
C 1.48551 -0.73827 -0.17871 -0.00150 0.00002 -0.00145
C 0.74903 0.45429 -0.08073 -0.00054 0.00037 0.00006
C -0.63613 0.39657 0.02524 0.00019 -0.00010 0.00019
C -1.33160 -0.81018 0.03762 -0.00025 0.00001 0.00001
H -2.41220 -0.82535 0.12061 0.00096 0.00004 -0.00069
N 2.88034 -0.70405 -0.22690 0.04216 0.00228 -0.03399
H 3.27654 0.15568 -0.58624 -0.26700 -0.59665 0.22189
Cl -1.53688 1.90871 0.14362 0.00000 0.00000 0.00000
H -1.10620 -2.94529 -0.05431 0.00002 -0.00059 -0.00018
H 1.35615 -2.89331 -0.23861 0.00035 0.00119 -0.00159
H 1.25492 1.41493 -0.08263 0.00019 -0.00130 -0.00167
H 3.31187 -1.51630 -0.65025 -0.29114 0.56514 0.26586
14
Model[37]: PATH=Frequencies;IRIntensity=10.56 km/mol;Frequency=3650.73 cm^-1
C -0.58982 -1.98886 -0.06076 0.00011 -0.00004 -0.00001
C 0.79692 -1.96333 -0.16754 -0.00005 0.00039 0.00012
C 1.48551 -0.73827 -0.17871 0.00004 -0.00113 -0.00004
C 0.74903 0.45429 -0.08073 0.00000 0.00038 -0.00009
C -0.63613 0.39657 0.02524 -0.00009 -0.00004 0.00000
C -1.33160 -0.81018 0.03762 -0.00001 0.00008 0.00000
H -2.41220 -0.82535 0.12061 0.00005 0.00008 0.00005
N 2.88034 -0.70405 -0.22690 0.00172 -0.07956 -0.00307
H 3.27654 0.15568 -0.58624 0.26487 0.56963 -0.23781
Cl -1.53688 1.90871 0.14362 0.00000 0.00000 0.00000
H -1.10620 -2.94529 -0.05431 -0.00018 -0.00002 0.00004
H 1.35615 -2.89331 -0.23861 0.00129 0.00044 -0.00073
H 1.25492 1.41493 -0.08263 -0.00116 0.00041 0.00069
H 3.31187 -1.51630 -0.65025 -0.28894 0.53911 0.28068
##$PEAKS=
##RESOLUTION= 0.500000
##CAS REGISTRY NO= 108-42-9
##MOLFORM=C 6 H 6 N 1 Cl 1
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##YUNITS= TRANSMITTANCE
##XFACTOR= 3.8995004E-3
##YFACTOR= 9.80051236E-7
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##LASTX= 4399.50050258
##NPOINTS= 7800
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1128222I42786 $$checkpoint
##END=
##TITLE= 3-chloroaniline
##JCAMP-DX= 5.01
##DATA TYPE= NMR SPECTRUM
##DATA CLASS= XYDATA
##ORIGIN= Dept of Chemistry, UWI, Jamaica
##OWNER= Public Domain
##BLOCK ID=4
##LONGDATE= 2012/02/13 13:57:22.0008 -0500 $$ export date from JSpecView
##.OBSERVEFREQUENCY= 125.773
##.ACQUISITIONMODE= SIMULTANEOUS
##.OBSERVENUCLEUS= ^13C
##.ZEROFILL= 0
##.ACQUISITIONTIME= 1.042
##SPECTROMETERDATASYSTEM= Bruker Avance
##$MODELS=
3-chloroaniline
RLDSViewer 3D 0
14 14 0 0 0 0 0 0 0 0999 V2000
-0.5898 -1.9889 -0.0608 C 0 0 0 0 0 0 0 0 0 1
0.7969 -1.9633 -0.1675 C 0 0 0 0 0 0 0 0 0 2
1.4855 -0.7383 -0.1787 C 0 0 0 0 0 0 0 0 0 3
0.7490 0.4543 -0.0807 C 0 0 0 0 0 0 0 0 0 4
-0.6361 0.3966 0.0252 C 0 0 0 0 0 0 0 0 0 5
-1.3316 -0.8102 0.0376 C 0 0 0 0 0 0 0 0 0 6
-2.4122 -0.8253 0.1206 H 0 0 0 0 0 0 0 0 0 7
2.8803 -0.7041 -0.2269 N 0 0 0 0 0 0 0 0 0 8
3.2765 0.1557 -0.5862 H 0 0 0 0 0 0 0 0 0 9
-1.5369 1.9087 0.1436 Cl 0 0 0 0 0 0 0 0 0 10
-1.1062 -2.9453 -0.0543 H 0 0 0 0 0 0 0 0 0 11
1.3562 -2.8933 -0.2386 H 0 0 0 0 0 0 0 0 0 12
1.2549 1.4149 -0.0826 H 0 0 0 0 0 0 0 0 0 13
3.3119 -1.5163 -0.6503 H 0 0 0 0 0 0 0 0 0 14
1 2 4 0 0 0
1 11 1 0 0 0
1 6 4 0 0 0
2 3 4 0 0 0
2 12 1 0 0 0
3 8 1 0 0 0
3 4 4 0 0 0
4 13 1 0 0 0
4 5 4 0 0 0
5 10 1 0 0 0
5 6 4 0 0 0
6 7 1 0 0 0
8 14 1 0 0 0
8 9 1 0 0 0
M END
##$PEAKS=
##SOLVENTNAME= CHLOROFORM-D
##.OBSERVE FREQUENCY= 125.773
##XUNITS= HZ
##YUNITS= ARBITRARY UNITS
##XFACTOR= 2.56003952E-2
##YFACTOR= 0.063493146
##FIRSTX= -261.16300318
##FIRSTY= 26.804494335938
##LASTX= 25339.23219523
##NPOINTS= 26682
##XYDATA= (X++(Y..Y))
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##END=
##TITLE= 2-chloroaniline
##JCAMP-DX= 5.01 $$ export date from JSpecView
##DATA TYPE= INFRARED SPECTRUM
##DATA CLASS= XYDATA
##BLOCK ID=5
##ORIGIN= Chem. Dep't, UWI, JAMAICA
##OWNER= public domain
##LONGDATE= 2006/11/28 14:43:26 -0500
##SPECTROMETERDATASYSTEM= PERKIN-ELMER 1000 FT-IR
##$MODELS=
2-chloroaniline
RLDSViewer 3D 0
14 14 0 0 0 0 0 0 0 0999 V2000
-0.6416 -1.9932 -0.0586 C 0 0 0 0 0 0 0 0 0 1
0.7439 -1.9593 -0.1677 C 0 0 0 0 0 0 0 0 0 2
1.4481 -0.7407 -0.1790 C 0 0 0 0 0 0 0 0 0 3
0.6843 0.4371 -0.0792 C 0 0 0 0 0 0 0 0 0 4
-0.7023 0.4102 0.0311 C 0 0 0 0 0 0 0 0 0 5
-1.3757 -0.8099 0.0431 C 0 0 0 0 0 0 0 0 0 6
-2.4578 -0.8322 0.1281 H 0 0 0 0 0 0 0 0 0 7
2.8361 -0.7183 -0.2281 N 0 0 0 0 0 0 0 0 0 8
3.2452 0.1506 -0.5471 H 0 0 0 0 0 0 0 0 0 9
-1.2443 1.3476 0.1036 H 0 0 0 0 0 0 0 0 0 10
-1.1508 -2.9532 -0.0529 H 0 0 0 0 0 0 0 0 0 11
1.3084 -2.8866 -0.2389 H 0 0 0 0 0 0 0 0 0 12
1.5098 2.0006 -0.1027 Cl 0 0 0 0 0 0 0 0 0 13
3.2619 -1.5308 -0.6546 H 0 0 0 0 0 0 0 0 0 14
1 2 4 0 0 0
1 11 1 0 0 0
1 6 4 0 0 0
2 3 4 0 0 0
2 12 1 0 0 0
3 8 1 0 0 0
3 4 4 0 0 0
4 13 1 0 0 0
4 5 4 0 0 0
5 10 1 0 0 0
5 6 4 0 0 0
6 7 1 0 0 0
8 14 1 0 0 0
8 9 1 0 0 0
M END
14
Model[1]: Jmol 12.1.39_dev 2011-02-16 09:29
C -0.64156 -1.99324 -0.05861
C 0.74393 -1.95935 -0.16773
C 1.44807 -0.74074 -0.17897
C 0.68427 0.43709 -0.07923
C -0.70229 0.41022 0.03112
C -1.37567 -0.80994 0.04307
H -2.45781 -0.83221 0.12807
N 2.83614 -0.71832 -0.22810
H 3.24524 0.15063 -0.54706
H -1.24434 1.34760 0.10362
H -1.15080 -2.95323 -0.05295
H 1.30844 -2.88663 -0.23887
Cl 1.50982 2.00061 -0.10268
H 3.26189 -1.53076 -0.65464
14
Model[2]: PATH=Frequencies;IRIntensity=0.84 km/mol;Frequency=156.41 cm^-1
C -0.64156 -1.99324 -0.05861 -0.00768 0.00398 -0.09761
C 0.74393 -1.95935 -0.16773 -0.00784 0.00351 -0.09950
C 1.44807 -0.74074 -0.17897 0.00302 -0.00161 0.02634
C 0.68427 0.43709 -0.07923 0.00562 -0.00234 0.05670
C -0.70229 0.41022 0.03112 0.01061 -0.00372 0.11846
C -1.37567 -0.80994 0.04307 0.00513 -0.00127 0.05565
H -2.45781 -0.83221 0.12807 0.00823 -0.00209 0.09475
N 2.83614 -0.71832 -0.22810 0.00615 -0.01004 0.11044
H 3.24524 0.15063 -0.54706 0.03264 0.00873 0.19474
H -1.24434 1.34760 0.10362 0.01595 -0.00571 0.18404
H -1.15080 -2.95323 -0.05295 -0.01607 0.00785 -0.19747
H 1.30844 -2.88663 -0.23887 -0.01567 0.00533 -0.18595
Cl 1.50982 2.00061 -0.10268 -0.00701 0.00363 -0.06974
H 3.26189 -1.53076 -0.65464 0.02731 0.01651 0.08037
14
Model[3]: PATH=Frequencies;IRIntensity=5.13 km/mol;Frequency=255.34 cm^-1
C -0.64156 -1.99324 -0.05861 0.00929 -0.01046 0.04582
C 0.74393 -1.95935 -0.16773 0.00041 0.01035 -0.08230
C 1.44807 -0.74074 -0.17897 -0.02870 0.02373 -0.06986
C 0.68427 0.43709 -0.07923 -0.04615 0.01112 -0.10153
C -0.70229 0.41022 0.03112 -0.04040 -0.00047 -0.04481
C -1.37567 -0.80994 0.04307 -0.00657 -0.02293 0.08043
H -2.45781 -0.83221 0.12807 0.00220 -0.04789 0.18647
N 2.83614 -0.71832 -0.22810 -0.02912 0.09443 0.07299
H 3.24524 0.15063 -0.54706 -0.02936 0.06302 -0.00991
H -1.24434 1.34760 0.10362 -0.05649 -0.01020 -0.03654
H -1.15080 -2.95323 -0.05295 0.02739 -0.01971 0.11615
H 1.30844 -2.88663 -0.23887 0.01178 0.01895 -0.10396
Cl 1.50982 2.00061 -0.10268 0.04913 -0.04293 0.01716
H 3.26189 -1.53076 -0.65464 0.07946 0.03841 0.28922
14
Model[4]: PATH=Frequencies;IRIntensity=3.28 km/mol;Frequency=262.41 cm^-1
C -0.64156 -1.99324 -0.05861 0.00471 -0.00983 -0.04159
C 0.74393 -1.95935 -0.16773 0.01367 0.00911 0.05899
C 1.44807 -0.74074 -0.17897 -0.02665 0.02772 0.06085
C 0.68427 0.43709 -0.07923 -0.04464 0.00698 0.09018
C -0.70229 0.41022 0.03112 -0.04786 -0.00366 0.04683
C -1.37567 -0.80994 0.04307 -0.02331 -0.02412 -0.06017
H -2.45781 -0.83221 0.12807 -0.02949 -0.05063 -0.14417
N 2.83614 -0.71832 -0.22810 -0.03494 0.11775 -0.04758
H 3.24524 0.15063 -0.54706 -0.12370 0.15272 -0.06345
H -1.24434 1.34760 0.10362 -0.07007 -0.01623 0.04668
H -1.15080 -2.95323 -0.05295 0.01670 -0.01663 -0.10692
H 1.30844 -2.88663 -0.23887 0.03395 0.02185 0.05961
Cl 1.50982 2.00061 -0.10268 0.06196 -0.05641 -0.02531
H 3.26189 -1.53076 -0.65464 -0.01444 0.15620 -0.09899
14
Model[5]: PATH=Frequencies;IRIntensity=21.55 km/mol;Frequency=330.51 cm^-1
C -0.64156 -1.99324 -0.05861 0.00188 -0.00304 0.02113
C 0.74393 -1.95935 -0.16773 -0.00155 -0.00204 -0.00204
C 1.44807 -0.74074 -0.17897 -0.00682 0.00180 -0.01931
C 0.68427 0.43709 -0.07923 -0.01066 -0.00134 -0.03966
C -0.70229 0.41022 0.03112 -0.01172 0.00112 -0.02248
C -1.37567 -0.80994 0.04307 -0.00252 -0.00247 0.01709
H -2.45781 -0.83221 0.12807 -0.00004 -0.00805 0.04819
N 2.83614 -0.71832 -0.22810 -0.00145 -0.01860 0.01861
H 3.24524 0.15063 -0.54706 0.00600 0.20940 0.64959
H -1.24434 1.34760 0.10362 -0.01514 -0.00014 -0.03185
H -1.15080 -2.95323 -0.05295 0.00563 -0.00477 0.07205
H 1.30844 -2.88663 -0.23887 0.01061 0.00155 0.06275
Cl 1.50982 2.00061 -0.10268 0.01170 -0.00482 0.00245
H 3.26189 -1.53076 -0.65464 -0.01898 0.29876 -0.60530
14
Model[6]: PATH=Frequencies;IRIntensity=2.70 km/mol;Frequency=375.67 cm^-1
C -0.64156 -1.99324 -0.05861 0.01180 -0.08480 -0.00386
C 0.74393 -1.95935 -0.16773 -0.00312 -0.00036 0.00059
C 1.44807 -0.74074 -0.17897 -0.05562 0.03245 0.00580
C 0.68427 0.43709 -0.07923 -0.03049 0.05669 0.00462
C -0.70229 0.41022 0.03112 -0.04290 -0.04494 0.00276
C -1.37567 -0.80994 0.04307 0.00359 -0.08925 -0.00328
H -2.45781 -0.83221 0.12807 0.00350 -0.10799 -0.00387
N 2.83614 -0.71832 -0.22810 -0.06348 -0.07317 0.00042
H 3.24524 0.15063 -0.54706 0.02738 -0.11245 0.01289
H -1.24434 1.34760 0.10362 -0.12125 -0.08971 0.00810
H -1.15080 -2.95323 -0.05295 0.04270 -0.10113 -0.00644
H 1.30844 -2.88663 -0.23887 0.06776 0.04226 0.00270
Cl 1.50982 2.00061 -0.10268 0.06897 0.08796 -0.00299
H 3.26189 -1.53076 -0.65464 -0.14118 -0.11595 0.00566
14
Model[7]: PATH=Frequencies;IRIntensity=10.50 km/mol;Frequency=447.28 cm^-1
C -0.64156 -1.99324 -0.05861 0.00838 -0.00098 0.07456
C 0.74393 -1.95935 -0.16773 -0.00689 0.01093 -0.11543
C 1.44807 -0.74074 -0.17897 0.00612 0.00282 0.07672
C 0.68427 0.43709 -0.07923 0.00885 -0.00225 0.15035
C -0.70229 0.41022 0.03112 -0.01281 0.00436 -0.11322
C -1.37567 -0.80994 0.04307 0.00084 -0.00224 0.02632
H -2.45781 -0.83221 0.12807 -0.00182 -0.00446 -0.00805
N 2.83614 -0.71832 -0.22810 0.00737 -0.00578 -0.00872
H 3.24524 0.15063 -0.54706 -0.02730 -0.00251 -0.05029
H -1.24434 1.34760 0.10362 -0.03213 0.01080 -0.34075
H -1.15080 -2.95323 -0.05295 0.01475 -0.00412 0.10321
H 1.30844 -2.88663 -0.23887 -0.02217 0.01780 -0.32879
Cl 1.50982 2.00061 -0.10268 -0.00088 -0.00282 -0.00952
H 3.26189 -1.53076 -0.65464 -0.05640 0.01003 -0.10603
14
Model[8]: PATH=Frequencies;IRIntensity=1.93 km/mol;Frequency=470.98 cm^-1
C -0.64156 -1.99324 -0.05861 -0.07107 -0.04819 0.01016
C 0.74393 -1.95935 -0.16773 -0.05449 -0.10833 -0.00383
C 1.44807 -0.74074 -0.17897 -0.01159 -0.09802 0.00127
C 0.68427 0.43709 -0.07923 0.05372 -0.04556 0.00852
C -0.70229 0.41022 0.03112 0.06939 -0.02480 -0.00975
C -1.37567 -0.80994 0.04307 0.01055 0.00196 -0.00342
H -2.45781 -0.83221 0.12807 0.00827 0.08253 -0.01040
N 2.83614 -0.71832 -0.22810 -0.02850 0.09514 -0.00639
H 3.24524 0.15063 -0.54706 -0.18125 0.17799 0.02706
H -1.24434 1.34760 0.10362 0.08809 -0.01363 -0.02435
H -1.15080 -2.95323 -0.05295 -0.13333 -0.01602 0.01476
H 1.30844 -2.88663 -0.23887 -0.09055 -0.12862 -0.02745
Cl 1.50982 2.00061 -0.10268 0.01626 0.06512 -0.00029
H 3.26189 -1.53076 -0.65464 0.18202 0.16140 0.08382
14
Model[9]: PATH=Frequencies;IRIntensity=79.54 km/mol;Frequency=542.76 cm^-1
C -0.64156 -1.99324 -0.05861 -0.02456 -0.00335 -0.10132
C 0.74393 -1.95935 -0.16773 -0.00795 0.00192 0.04608
C 1.44807 -0.74074 -0.17897 0.01144 -0.00706 0.11632
C 0.68427 0.43709 -0.07923 -0.00437 -0.00279 -0.08482
C -0.70229 0.41022 0.03112 -0.00720 -0.00836 -0.06545
C -1.37567 -0.80994 0.04307 -0.00359 -0.01046 0.11671
H -2.45781 -0.83221 0.12807 0.00359 -0.00375 0.21363
N 2.83614 -0.71832 -0.22810 0.04099 0.00827 0.00982
H 3.24524 0.15063 -0.54706 -0.14234 -0.01052 -0.30347
H -1.24434 1.34760 0.10362 -0.01002 -0.00662 -0.10968
H -1.15080 -2.95323 -0.05295 -0.03358 0.00041 -0.27715
H 1.30844 -2.88663 -0.23887 -0.02036 0.00063 -0.04099
Cl 1.50982 2.00061 -0.10268 0.00558 0.00606 0.00920
H 3.26189 -1.53076 -0.65464 -0.12899 0.05317 -0.26557
14
Model[10]: PATH=Frequencies;IRIntensity=13.64 km/mol;Frequency=566.08 cm^-1
C -0.64156 -1.99324 -0.05861 0.07345 -0.00200 -0.03022
C 0.74393 -1.95935 -0.16773 0.05200 -0.07373 0.00726
C 1.44807 -0.74074 -0.17897 -0.07696 -0.01671 0.03716
C 0.68427 0.43709 -0.07923 -0.00227 0.03349 -0.00789
C -0.70229 0.41022 0.03112 0.03003 0.08783 -0.01921
C -1.37567 -0.80994 0.04307 0.13827 0.04196 0.02061
H -2.45781 -0.83221 0.12807 0.14102 0.00587 0.03478
N 2.83614 -0.71832 -0.22810 -0.13070 -0.01261 -0.01829
H 3.24524 0.15063 -0.54706 -0.07163 -0.00483 0.09649
H -1.24434 1.34760 0.10362 -0.00590 0.06783 -0.04282
H -1.15080 -2.95323 -0.05295 -0.02426 0.05057 -0.06967
H 1.30844 -2.88663 -0.23887 0.10386 -0.03835 -0.02427
Cl 1.50982 2.00061 -0.10268 -0.02280 -0.02070 0.00279
H 3.26189 -1.53076 -0.65464 -0.09021 -0.03125 0.07095
14
Model[11]: PATH=Frequencies;IRIntensity=240.77 km/mol;Frequency=597.92 cm^-1
C -0.64156 -1.99324 -0.05861 0.00836 -0.02145 0.04710
C 0.74393 -1.95935 -0.16773 -0.00075 -0.02476 -0.04153
C 1.44807 -0.74074 -0.17897 -0.04516 -0.00677 -0.04823
C 0.68427 0.43709 -0.07923 0.00051 0.01126 -0.00545
C -0.70229 0.41022 0.03112 0.01221 0.02692 0.04356
C -1.37567 -0.80994 0.04307 0.04317 0.01111 -0.06579
H -2.45781 -0.83221 0.12807 0.04223 0.01305 -0.07254
N 2.83614 -0.71832 -0.22810 0.02603 0.00281 0.10937
H 3.24524 0.15063 -0.54706 -0.26247 -0.05242 -0.47551
H -1.24434 1.34760 0.10362 -0.00379 0.01110 0.11965
H -1.15080 -2.95323 -0.05295 -0.02300 -0.00349 0.16593
H 1.30844 -2.88663 -0.23887 0.03192 -0.01145 0.04627
Cl 1.50982 2.00061 -0.10268 -0.00330 -0.00165 -0.00161
H 3.26189 -1.53076 -0.65464 -0.25025 0.10538 -0.41021
14
Model[12]: PATH=Frequencies;IRIntensity=21.42 km/mol;Frequency=689.49 cm^-1
C -0.64156 -1.99324 -0.05861 0.06103 0.07227 0.00073
C 0.74393 -1.95935 -0.16773 0.07124 -0.10646 -0.01061
C 1.44807 -0.74074 -0.17897 0.02369 -0.07625 -0.00140
C 0.68427 0.43709 -0.07923 -0.08805 -0.06928 0.00190
C -0.70229 0.41022 0.03112 -0.12541 0.07274 0.01428
C -1.37567 -0.80994 0.04307 -0.04611 0.02613 0.00163
H -2.45781 -0.83221 0.12807 -0.04415 -0.13922 -0.00468
N 2.83614 -0.71832 -0.22810 0.04512 -0.01819 -0.00267
H 3.24524 0.15063 -0.54706 -0.00354 -0.00437 -0.03128
H -1.24434 1.34760 0.10362 -0.08691 0.09626 0.01659
H -1.15080 -2.95323 -0.05295 0.00895 0.09900 0.00305
H 1.30844 -2.88663 -0.23887 -0.01225 -0.15680 -0.02193
Cl 1.50982 2.00061 -0.10268 0.01919 0.03825 -0.00024
H 3.26189 -1.53076 -0.65464 0.07868 -0.00675 0.00601
14
Model[13]: PATH=Frequencies;IRIntensity=2.62 km/mol;Frequency=730.79 cm^-1
C -0.64156 -1.99324 -0.05861 -0.01010 -0.00101 -0.09476
C 0.74393 -1.95935 -0.16773 0.00292 -0.00833 0.04494
C 1.44807 -0.74074 -0.17897 -0.01605 0.00307 -0.15077
C 0.68427 0.43709 -0.07923 0.00720 -0.00345 0.13650
C -0.70229 0.41022 0.03112 -0.01001 0.00920 -0.06803
C -1.37567 -0.80994 0.04307 0.01051 -0.00164 0.07452
H -2.45781 -0.83221 0.12807 0.01801 -0.00714 0.17126
N 2.83614 -0.71832 -0.22810 0.01083 0.00108 0.02878
H 3.24524 0.15063 -0.54706 0.00006 -0.01914 -0.05298
H -1.24434 1.34760 0.10362 -0.02110 0.00946 -0.15401
H -1.15080 -2.95323 -0.05295 -0.00816 -0.00126 0.04595
H 1.30844 -2.88663 -0.23887 0.03532 -0.01596 0.40392
Cl 1.50982 2.00061 -0.10268 0.00010 0.00088 -0.00346
H 3.26189 -1.53076 -0.65464 0.00680 0.01398 -0.00823
14
Model[14]: PATH=Frequencies;IRIntensity=68.60 km/mol;Frequency=759.62 cm^-1
C -0.64156 -1.99324 -0.05861 -0.00143 0.00673 -0.04249
C 0.74393 -1.95935 -0.16773 -0.00164 0.00275 -0.04776
C 1.44807 -0.74074 -0.17897 0.01019 -0.00397 0.08593
C 0.68427 0.43709 -0.07923 0.00279 -0.00397 0.01139
C -0.70229 0.41022 0.03112 -0.00071 -0.00343 -0.04174
C -1.37567 -0.80994 0.04307 -0.01137 0.00265 -0.07398
H -2.45781 -0.83221 0.12807 0.04254 -0.02169 0.60392
N 2.83614 -0.71832 -0.22810 -0.00794 0.00244 -0.02301
H 3.24524 0.15063 -0.54706 0.00068 0.00646 0.00841
H -1.24434 1.34760 0.10362 0.03774 -0.01270 0.36522
H -1.15080 -2.95323 -0.05295 0.04289 -0.01394 0.44476
H 1.30844 -2.88663 -0.23887 0.01624 -0.00747 0.22805
Cl 1.50982 2.00061 -0.10268 -0.00002 0.00072 -0.00196
H 3.26189 -1.53076 -0.65464 -0.00303 -0.01849 0.03106
14
Model[15]: PATH=Frequencies;IRIntensity=1.87 km/mol;Frequency=848.57 cm^-1
C -0.64156 -1.99324 -0.05861 0.05366 0.09013 -0.01994
C 0.74393 -1.95935 -0.16773 0.02975 0.03088 -0.07909
C 1.44807 -0.74074 -0.17897 -0.00192 -0.01735 0.04090
C 0.68427 0.43709 -0.07923 0.02365 -0.05608 -0.02897
C -0.70229 0.41022 0.03112 0.04601 -0.07579 0.04178
C -1.37567 -0.80994 0.04307 -0.06347 -0.00166 0.03734
H -2.45781 -0.83221 0.12807 -0.08186 -0.01491 -0.22219
N 2.83614 -0.71832 -0.22810 -0.08473 -0.00084 0.00381
H 3.24524 0.15063 -0.54706 -0.13542 0.00215 -0.05017
H -1.24434 1.34760 0.10362 0.11585 -0.01303 -0.27360
H -1.15080 -2.95323 -0.05295 0.14716 0.04321 0.13705
H 1.30844 -2.88663 -0.23887 0.03565 -0.00084 0.42296
Cl 1.50982 2.00061 -0.10268 0.00452 0.01012 0.00117
H 3.26189 -1.53076 -0.65464 -0.10479 -0.00027 -0.01266
14
Model[16]: PATH=Frequencies;IRIntensity=6.26 km/mol;Frequency=857.68 cm^-1
C -0.64156 -1.99324 -0.05861 -0.05602 -0.08293 -0.01980
C 0.74393 -1.95935 -0.16773 -0.03778 -0.02771 -0.08189
C 1.44807 -0.74074 -0.17897 0.01500 0.01222 0.06310
C 0.68427 0.43709 -0.07923 -0.02638 0.05249 -0.02913
C -0.70229 0.41022 0.03112 -0.03560 0.06767 0.05740
C -1.37567 -0.80994 0.04307 0.05957 0.00037 0.02333
H -2.45781 -0.83221 0.12807 0.03860 0.03280 -0.21316
N 2.83614 -0.71832 -0.22810 0.07696 0.00699 -0.03089
H 3.24524 0.15063 -0.54706 0.13694 -0.00078 0.03259
H -1.24434 1.34760 0.10362 -0.14584 0.03065 -0.26107
H -1.15080 -2.95323 -0.05295 -0.11816 -0.05075 0.18634
H 1.30844 -2.88663 -0.23887 0.03484 -0.02556 0.42290
Cl 1.50982 2.00061 -0.10268 -0.00393 -0.00913 0.00145
H 3.26189 -1.53076 -0.65464 0.08777 -0.02996 0.05644
14
Model[17]: PATH=Frequencies;IRIntensity=2.88 km/mol;Frequency=947.26 cm^-1
C -0.64156 -1.99324 -0.05861 -0.00240 0.00439 -0.05651
C 0.74393 -1.95935 -0.16773 0.00435 0.00028 0.06234
C 1.44807 -0.74074 -0.17897 -0.00296 0.00022 -0.02039
C 0.68427 0.43709 -0.07923 -0.00141 -0.00023 -0.02068
C -0.70229 0.41022 0.03112 0.00939 -0.00488 0.10647
C -1.37567 -0.80994 0.04307 -0.00411 0.00110 -0.05717
H -2.45781 -0.83221 0.12807 0.02655 -0.01536 0.32733
N 2.83614 -0.71832 -0.22810 -0.00130 -0.00133 0.00601
H 3.24524 0.15063 -0.54706 -0.00579 -0.00198 -0.00349
H -1.24434 1.34760 0.10362 -0.04831 0.01878 -0.63149
H -1.15080 -2.95323 -0.05295 0.03168 -0.01126 0.31930
H 1.30844 -2.88663 -0.23887 -0.03111 0.00887 -0.32763
Cl 1.50982 2.00061 -0.10268 0.00025 0.00012 0.00200
H 3.26189 -1.53076 -0.65464 0.00215 0.00451 -0.00447
14
Model[18]: PATH=Frequencies;IRIntensity=0.03 km/mol;Frequency=983.03 cm^-1
C -0.64156 -1.99324 -0.05861 0.00645 -0.00468 0.09840
C 0.74393 -1.95935 -0.16773 -0.00175 -0.00094 -0.04585
C 1.44807 -0.74074 -0.17897 -0.00034 0.00083 -0.00575
C 0.68427 0.43709 -0.07923 0.00086 0.00033 0.00451
C -0.70229 0.41022 0.03112 0.00307 -0.00073 0.03290
C -1.37567 -0.80994 0.04307 -0.00853 0.00331 -0.07486
H -2.45781 -0.83221 0.12807 0.03401 -0.01362 0.46372
N 2.83614 -0.71832 -0.22810 0.00023 0.00136 -0.00171
H 3.24524 0.15063 -0.54706 0.00785 -0.00221 -0.00133
H -1.24434 1.34760 0.10362 -0.01646 0.00980 -0.24749
H -1.15080 -2.95323 -0.05295 -0.05502 0.02333 -0.62867
H 1.30844 -2.88663 -0.23887 0.03169 -0.00757 0.30278
Cl 1.50982 2.00061 -0.10268 -0.00001 -0.00011 0.00055
H 3.26189 -1.53076 -0.65464 -0.00192 -0.00234 0.00424
14
Model[19]: PATH=Frequencies;IRIntensity=31.41 km/mol;Frequency=1045.86 cm^-1
C -0.64156 -1.99324 -0.05861 0.01013 0.01325 0.00117
C 0.74393 -1.95935 -0.16773 -0.08344 0.14116 0.00862
C 1.44807 -0.74074 -0.17897 0.01598 -0.04894 -0.00117
C 0.68427 0.43709 -0.07923 -0.05362 -0.12671 0.00066
C -0.70229 0.41022 0.03112 -0.02851 0.02456 0.00317
C -1.37567 -0.80994 0.04307 0.13234 -0.02397 -0.01176
H -2.45781 -0.83221 0.12807 0.14063 -0.13325 -0.01359
N 2.83614 -0.71832 -0.22810 -0.00848 -0.02457 -0.00329
H 3.24524 0.15063 -0.54706 -0.20645 0.06589 -0.01192
H -1.24434 1.34760 0.10362 -0.06473 -0.00262 0.00265
H -1.15080 -2.95323 -0.05295 0.06323 -0.00562 -0.01440
H 1.30844 -2.88663 -0.23887 -0.12946 0.12039 0.03266
Cl 1.50982 2.00061 -0.10268 0.00659 0.01427 0.00000
H 3.26189 -1.53076 -0.65464 0.17075 0.04751 0.04200
14
Model[20]: PATH=Frequencies;IRIntensity=7.19 km/mol;Frequency=1075.58 cm^-1
C -0.64156 -1.99324 -0.05861 -0.01780 -0.12856 -0.00401
C 0.74393 -1.95935 -0.16773 0.04218 0.03609 -0.00035
C 1.44807 -0.74074 -0.17897 0.01458 0.00883 -0.00191
C 0.68427 0.43709 -0.07923 -0.00802 -0.10229 -0.00270
C -0.70229 0.41022 0.03112 0.00361 0.09789 0.00299
C -1.37567 -0.80994 0.04307 -0.06609 0.02953 0.00668
H -2.45781 -0.83221 0.12807 -0.07636 0.13666 0.01025
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14
Model[21]: PATH=Frequencies;IRIntensity=31.29 km/mol;Frequency=1108.47 cm^-1
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14
Model[22]: PATH=Frequencies;IRIntensity=4.51 km/mol;Frequency=1176.58 cm^-1
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14
Model[23]: PATH=Frequencies;IRIntensity=4.65 km/mol;Frequency=1195.60 cm^-1
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14
Model[24]: PATH=Frequencies;IRIntensity=6.90 km/mol;Frequency=1302.88 cm^-1
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C 1.44807 -0.74074 -0.17897 -0.09574 0.01560 0.01179
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14
Model[25]: PATH=Frequencies;IRIntensity=30.11 km/mol;Frequency=1353.43 cm^-1
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C 1.44807 -0.74074 -0.17897 -0.14218 -0.03533 0.01466
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C -0.70229 0.41022 0.03112 0.01635 -0.01846 -0.00210
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14
Model[26]: PATH=Frequencies;IRIntensity=10.65 km/mol;Frequency=1368.33 cm^-1
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C 0.74393 -1.95935 -0.16773 -0.07666 -0.05124 0.00287
C 1.44807 -0.74074 -0.17897 -0.00299 0.13774 0.00627
C 0.68427 0.43709 -0.07923 0.07133 -0.03687 -0.00640
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C -1.37567 -0.80994 0.04307 0.00330 0.09856 0.00329
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Cl 1.50982 2.00061 -0.10268 0.00076 -0.00072 -0.00005
H 3.26189 -1.53076 -0.65464 0.21328 0.06091 0.03210
14
Model[27]: PATH=Frequencies;IRIntensity=14.14 km/mol;Frequency=1500.46 cm^-1
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C 1.44807 -0.74074 -0.17897 -0.06550 -0.08132 0.00409
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C -0.70229 0.41022 0.03112 -0.07482 0.02820 0.00683
C -1.37567 -0.80994 0.04307 -0.02012 -0.10011 -0.00188
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H -1.24434 1.34760 0.10362 0.08041 0.13482 -0.00180
H -1.15080 -2.95323 -0.05295 -0.28034 0.21182 0.03052
H 1.30844 -2.88663 -0.23887 -0.03535 0.06836 0.00491
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H 3.26189 -1.53076 -0.65464 -0.05044 -0.00415 -0.01461
14
Model[28]: PATH=Frequencies;IRIntensity=81.22 km/mol;Frequency=1540.27 cm^-1
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C 1.44807 -0.74074 -0.17897 -0.12168 0.05001 0.01470
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14
Model[29]: PATH=Frequencies;IRIntensity=1.29 km/mol;Frequency=1631.59 cm^-1
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H -1.24434 1.34760 0.10362 -0.09592 0.01675 0.00875
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14
Model[30]: PATH=Frequencies;IRIntensity=6.84 km/mol;Frequency=1655.78 cm^-1
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14
Model[31]: PATH=Frequencies;IRIntensity=135.67 km/mol;Frequency=1691.55 cm^-1
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Model[32]: PATH=Frequencies;IRIntensity=10.51 km/mol;Frequency=3175.36 cm^-1
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Model[33]: PATH=Frequencies;IRIntensity=11.92 km/mol;Frequency=3194.33 cm^-1
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14
Model[34]: PATH=Frequencies;IRIntensity=16.56 km/mol;Frequency=3207.49 cm^-1
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Model[35]: PATH=Frequencies;IRIntensity=10.12 km/mol;Frequency=3221.13 cm^-1
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Model[36]: PATH=Frequencies;IRIntensity=22.00 km/mol;Frequency=3560.94 cm^-1
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Model[37]: PATH=Frequencies;IRIntensity=18.79 km/mol;Frequency=3663.58 cm^-1
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1125000I80626 $$checkpoint
##END=
##TITLE= 2-chloroaniline
##JCAMP-DX= 5.01
##DATA TYPE= NMR SPECTRUM
##DATA CLASS= XYDATA
BLOCK ID=6
##ORIGIN= Dept of Chemistry, UWI, Jamaica
##OWNER= public domain
##LONGDATE= 2012/02/13 13:58:19.0803 -0500 $$ export date from JSpecView
##.OBSERVEFREQUENCY= 50.329
##.ACQUISITIONMODE= SIMULTANEOUS
##.OBSERVENUCLEUS= ^13C
##.ZEROFILL= 0
##.ACQUISITIONTIME= 2.608
##SPECTROMETERDATASYSTEM= Bruker Avance
##$MODELS=
2-chloroaniline
RLDSViewer 3D 0
14 14 0 0 0 0 0 0 0 0999 V2000
-0.6416 -1.9932 -0.0586 C 0 0 0 0 0 0 0 0 0 1
0.7439 -1.9593 -0.1677 C 0 0 0 0 0 0 0 0 0 2
1.4481 -0.7407 -0.1790 C 0 0 0 0 0 0 0 0 0 3
0.6843 0.4371 -0.0792 C 0 0 0 0 0 0 0 0 0 4
-0.7023 0.4102 0.0311 C 0 0 0 0 0 0 0 0 0 5
-1.3757 -0.8099 0.0431 C 0 0 0 0 0 0 0 0 0 6
-2.4578 -0.8322 0.1281 H 0 0 0 0 0 0 0 0 0 7
2.8361 -0.7183 -0.2281 N 0 0 0 0 0 0 0 0 0 8
3.2452 0.1506 -0.5471 H 0 0 0 0 0 0 0 0 0 9
-1.2443 1.3476 0.1036 H 0 0 0 0 0 0 0 0 0 10
-1.1508 -2.9532 -0.0529 H 0 0 0 0 0 0 0 0 0 11
1.3084 -2.8866 -0.2389 H 0 0 0 0 0 0 0 0 0 12
1.5098 2.0006 -0.1027 Cl 0 0 0 0 0 0 0 0 0 13
3.2619 -1.5308 -0.6546 H 0 0 0 0 0 0 0 0 0 14
1 2 4 0 0 0
1 11 1 0 0 0
1 6 4 0 0 0
2 3 4 0 0 0
2 12 1 0 0 0
3 8 1 0 0 0
3 4 4 0 0 0
4 13 1 0 0 0
4 5 4 0 0 0
5 10 1 0 0 0
5 6 4 0 0 0
6 7 1 0 0 0
8 14 1 0 0 0
8 9 1 0 0 0
M END
##$PEAKS=
##SOLVENTNAME= CHLOROFORM-D
##.OBSERVE FREQUENCY= 50.329
##XUNITS= HZ
##YUNITS= ARBITRARY UNITS
##XFACTOR= 1.01899596E-2
##YFACTOR= 0.0204208935
##FIRSTX= -91.0594
##FIRSTY= -5.9315369609375
##LASTX= 10098.90022674
##NPOINTS= 26578
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