##TITLE= Compound file, contains several data records
##JCAMP-DX= 5.0
##DATA TYPE= LINK
##BLOCKS=4
##ORIGIN= Department of Chemistry, UWI, JAMAICA
##OWNER= public domain
##TITLE=n-hexane $$ Begin of the data block
##JCAMP-DX=5.00 $$ ACD/DocManager Library v 5.00
##SPECTROMETER/DATA SYSTEM=PERKIN-ELMER 1000 FT-IR
##DATA TYPE=INFRARED SPECTRUM
##DATA CLASS=XYDATA
##BLOCK_ID=1
##ORIGIN=Dept of Chemistry, UWI, JAMAICA
##OWNER=public domain
##DATE=99/10/22
##TIME=13:54:00
##SPECTROMETER/DATA SYSTEM=PERKIN-ELMER 1000 FT-IR
##$MODELS=
n-hexane
RLDSViewer 3D 0
20 19 0 0 0 0 0 0 0 0999 V2000
-2.8192 -1.4061 0.0062 C 0 0 0 0 0 0 0 0 0 1
-1.3122 -1.4061 0.0062 C 0 0 0 0 0 0 0 0 0 2
-0.7570 0.0025 0.0062 C 0 0 0 0 0 0 0 0 0 3
0.7563 -0.0014 0.0235 C 0 0 0 0 0 0 0 0 0 4
1.3126 1.4062 -0.0079 C 0 0 0 0 0 0 0 0 0 5
2.8193 1.4050 -0.0323 C 0 0 0 0 0 0 0 0 0 6
-3.2136 -0.8946 0.9175 H 0 0 0 0 0 0 0 0 0 7
-3.2071 -2.4531 -0.0065 H 0 0 0 0 0 0 0 0 0 8
-3.2141 -0.8724 -0.8922 H 0 0 0 0 0 0 0 0 0 9
-0.9344 -1.9561 -0.8960 H 0 0 0 0 0 0 0 0 0 10
-0.9351 -1.9559 0.9090 H 0 0 0 0 0 0 0 0 0 11
-1.1421 0.5575 0.9020 H 0 0 0 0 0 0 0 0 0 12
-1.1217 0.5493 -0.9031 H 0 0 0 0 0 0 0 0 0 13
1.1203 -0.5289 0.9445 H 0 0 0 0 0 0 0 0 0 14
1.1413 -0.5765 -0.8595 H 0 0 0 0 0 0 0 0 0 15
0.9215 1.9422 -0.9131 H 0 0 0 0 0 0 0 0 0 16
0.9508 1.9707 0.8918 H 0 0 0 0 0 0 0 0 0 17
3.2278 0.8721 0.8601 H 0 0 0 0 0 0 0 0 0 18
3.2090 2.4515 -0.0271 H 0 0 0 0 0 0 0 0 0 19
3.1984 0.8923 -0.9493 H 0 0 0 0 0 0 0 0 0 20
1 7 1 0 0 0
1 2 1 0 0 0
1 9 1 0 0 0
1 8 1 0 0 0
2 3 1 0 0 0
2 11 1 0 0 0
2 10 1 0 0 0
3 12 1 0 0 0
3 4 1 0 0 0
3 13 1 0 0 0
4 14 1 0 0 0
4 5 1 0 0 0
4 15 1 0 0 0
5 6 1 0 0 0
5 16 1 0 0 0
5 17 1 0 0 0
6 20 1 0 0 0
6 19 1 0 0 0
6 18 1 0 0 0
M END
20
1 Energy: -962.48043 Freq: 52.54658
C -2.819200 -1.406100 0.006200 -0.003060 0.006320 0.182520
C -1.312200 -1.406100 0.006200 -0.002940 -0.002860 -0.057000
C -0.757000 0.002500 0.006200 0.002940 -0.005040 -0.132020
C 0.756300 -0.001400 0.023500 0.002940 -0.006700 -0.148460
C 1.312600 1.406200 -0.007900 -0.001660 -0.002340 -0.064100
C 2.819300 1.405000 -0.032300 0.002180 0.009160 0.189380
H -3.213600 -0.894600 0.917500 0.143680 -0.009080 0.254080
H -3.207100 -2.453100 -0.006500 -0.010460 0.008140 0.224020
H -3.214100 -0.872400 -0.892200 -0.142220 0.023560 0.253840
H -0.934400 -1.956100 -0.896000 -0.144660 0.000300 -0.117380
H -0.935100 -1.955900 0.909000 0.132880 -0.010100 -0.117540
H -1.142100 0.557500 0.902000 0.018140 0.034160 -0.148860
H -1.121700 0.549300 -0.903100 -0.008920 -0.042100 -0.148780
H 1.120300 -0.528900 0.944500 0.009260 -0.057700 -0.179300
H 1.141300 -0.576500 -0.859500 -0.001400 0.045200 -0.182680
H 0.921500 1.942200 -0.913100 0.140620 -0.009140 -0.128980
H 0.950800 1.970700 0.891800 -0.152160 -0.002500 -0.123840
H 3.227800 0.872100 0.860100 -0.144400 0.050240 0.281240
H 3.209000 2.451500 -0.027100 -0.007360 0.012660 0.212280
H 3.198400 0.892300 -0.949300 0.161960 -0.026200 0.275440
20
2 Energy: -962.48043 Freq: 81.89573
C -2.819200 -1.406100 0.006200 0.002580 -0.004320 0.029400
C -1.312200 -1.406100 0.006200 0.002680 0.001420 -0.134060
C -0.757000 0.002500 0.006200 -0.002960 0.003760 0.057460
C 0.756300 -0.001400 0.023500 -0.003920 0.007560 0.144500
C 1.312600 1.406200 -0.007900 0.000020 0.000280 -0.085180
C 2.819300 1.405000 -0.032300 0.001200 -0.007360 -0.012520
H -3.213600 -0.894600 0.917500 0.100400 -0.278600 0.225600
H -3.207100 -2.453100 -0.006500 0.005440 -0.002240 -0.240880
H -3.214100 -0.872400 -0.892200 -0.097980 0.262360 0.232000
H -0.934400 -1.956100 -0.896000 -0.090700 0.163440 -0.271680
H -0.935100 -1.955900 0.909000 0.100560 -0.158780 -0.272460
H -1.142100 0.557500 0.902000 -0.054300 -0.095060 0.096280
H -1.121700 0.549300 -0.903100 0.043780 0.100420 0.096440
H 1.120300 -0.528900 0.944500 -0.056200 0.172700 0.259180
H 1.141300 -0.576500 -0.859500 0.045780 -0.152840 0.269600
H 0.921500 1.942200 -0.913100 0.046140 -0.163800 -0.202480
H 0.950800 1.970700 0.891800 -0.042800 0.164960 -0.205660
H 3.227800 0.872100 0.860100 -0.042660 0.201220 0.132040
H 3.209000 2.451500 -0.027100 0.002300 -0.006720 -0.239040
H 3.198400 0.892300 -0.949300 0.044940 -0.222740 0.125940
20
3 Energy: -962.48043 Freq: 107.32265
C -2.819200 -1.406100 0.006200 -0.002500 0.003740 -0.085440
C -1.312200 -1.406100 0.006200 -0.002520 0.000140 0.066280
C -0.757000 0.002500 0.006200 0.001380 -0.001500 0.195040
C 0.756300 -0.001400 0.023500 0.005140 -0.007320 -0.122740
C 1.312600 1.406200 -0.007900 -0.002020 -0.004060 -0.121660
C 2.819300 1.405000 -0.032300 0.000760 0.007820 0.070380
H -3.213600 -0.894600 0.917500 -0.093440 -0.008060 -0.118160
H -3.207100 -2.453100 -0.006500 -0.004020 0.005180 -0.140740
H -3.214100 -0.872400 -0.892200 0.089820 0.018280 -0.117600
H -0.934400 -1.956100 -0.896000 0.079400 0.048360 0.070360
H -0.935100 -1.955900 0.909000 -0.087280 -0.050040 0.070320
H -1.142100 0.557500 0.902000 0.183480 -0.154020 0.367180
H -1.121700 0.549300 -0.903100 -0.180320 0.154120 0.360560
H 1.120300 -0.528900 0.944500 0.193000 -0.086560 -0.242460
H 1.141300 -0.576500 -0.859500 -0.175320 0.069940 -0.251280
H 0.921500 1.942200 -0.913100 0.101400 -0.052700 -0.194580
H 0.950800 1.970700 0.891800 -0.114820 0.036260 -0.191700
H 3.227800 0.872100 0.860100 -0.108660 0.186540 0.227480
H 3.209000 2.451500 -0.027100 -0.011780 0.013240 -0.081600
H 3.198400 0.892300 -0.949300 0.125400 -0.166520 0.219700
20
4 Energy: -962.48043 Freq: 156.32715
C -2.819200 -1.406100 0.006200 -0.046400 0.171120 -0.002100
C -1.312200 -1.406100 0.006200 -0.040820 -0.066560 -0.010560
C -0.757000 0.002500 0.006200 0.097440 -0.127060 -0.003240
C 0.756300 -0.001400 0.023500 0.097440 -0.127840 0.016660
C 1.312600 1.406200 -0.007900 -0.040100 -0.068080 0.015940
C 2.819300 1.405000 -0.032300 -0.046400 0.172100 -0.014660
H -3.213600 -0.894600 0.917500 0.043420 0.268980 -0.017800
H -3.207100 -2.453100 -0.006500 -0.219820 0.235980 0.035380
H -3.214100 -0.872400 -0.892200 0.037440 0.207480 -0.017760
H -0.934400 -1.956100 -0.896000 -0.121000 -0.108300 -0.016540
H -0.935100 -1.955900 0.909000 -0.111440 -0.121140 -0.016420
H -1.142100 0.557500 0.902000 0.112180 -0.100720 -0.009340
H -1.121700 0.549300 -0.903100 0.134180 -0.105280 -0.008820
H 1.120300 -0.528900 0.944500 0.111000 -0.101160 0.022720
H 1.141300 -0.576500 -0.859500 0.133120 -0.107860 0.023120
H 0.921500 1.942200 -0.913100 -0.130460 -0.113580 0.025360
H 0.950800 1.970700 0.891800 -0.102040 -0.118360 0.024680
H 3.227800 0.872100 0.860100 0.061960 0.318820 0.022940
H 3.209000 2.451500 -0.027100 -0.222120 0.238900 -0.113160
H 3.198400 0.892300 -0.949300 0.021580 0.158120 0.021360
20
5 Energy: -962.48043 Freq: 165.01147
C -2.819200 -1.406100 0.006200 -0.006000 0.018860 -0.017580
C -1.312200 -1.406100 0.006200 -0.005260 -0.007740 0.066400
C -0.757000 0.002500 0.006200 0.010900 -0.014820 0.006580
C 0.756300 -0.001400 0.023500 0.010980 -0.013620 0.008760
C 1.312600 1.406200 -0.007900 -0.004940 -0.008780 -0.090340
C 2.819300 1.405000 -0.032300 -0.003400 0.020640 0.025060
H -3.213600 -0.894600 0.917500 -0.046340 -0.337000 0.164320
H -3.207100 -2.453100 -0.006500 -0.024820 0.031220 -0.457200
H -3.214100 -0.872400 -0.892200 0.052820 0.384420 0.173200
H -0.934400 -1.956100 -0.896000 0.033880 -0.060720 0.114480
H -0.935100 -1.955900 0.909000 -0.061260 0.034860 0.114700
H -1.142100 0.557500 0.902000 0.008560 0.029140 -0.021780
H -1.121700 0.549300 -0.903100 0.019200 -0.053720 -0.021080
H 1.120300 -0.528900 0.944500 0.006520 0.057680 0.051680
H 1.141300 -0.576500 -0.859500 0.021740 -0.076080 0.055400
H 0.921500 1.942200 -0.913100 0.050760 -0.092740 -0.163380
H 0.950800 1.970700 0.891800 -0.081160 0.061340 -0.163580
H 3.227800 0.872100 0.860100 -0.063920 -0.458360 -0.232680
H 3.209000 2.451500 -0.027100 -0.015680 0.022500 0.623260
H 3.198400 0.892300 -0.949300 0.072420 0.522680 -0.223720
20
6 Energy: -962.48043 Freq: 172.76804
C -2.819200 -1.406100 0.006200 0.000200 -0.004120 -0.013900
C -1.312200 -1.406100 0.006200 0.000120 0.002080 0.086820
C -0.757000 0.002500 0.006200 -0.001400 0.002820 -0.068980
C 0.756300 -0.001400 0.023500 -0.001620 0.001040 -0.055320
C 1.312600 1.406200 -0.007900 0.001880 0.002480 0.070380
C 2.819300 1.405000 -0.032300 0.000380 -0.003120 -0.013860
H -3.213600 -0.894600 0.917500 -0.061460 -0.454840 0.211880
H -3.207100 -2.453100 -0.006500 0.005500 0.000320 -0.555900
H -3.214100 -0.872400 -0.892200 0.055880 0.436380 0.222740
H -0.934400 -1.956100 -0.896000 0.060920 -0.107720 0.178300
H -0.935100 -1.955900 0.909000 -0.057140 0.114900 0.178840
H -1.142100 0.557500 0.902000 -0.015540 0.106080 -0.139880
H -1.121700 0.549300 -0.903100 0.014220 -0.101440 -0.138380
H 1.120300 -0.528900 0.944500 -0.005280 -0.078380 -0.099680
H 1.141300 -0.576500 -0.859500 -0.000080 0.076000 -0.103920
H 0.921500 1.942200 -0.913100 -0.044660 0.096440 0.145660
H 0.950800 1.970700 0.891800 0.053740 -0.087180 0.146760
H 3.227800 0.872100 0.860100 0.049780 0.298340 0.143140
H 3.209000 2.451500 -0.027100 -0.001140 -0.000820 -0.389020
H 3.198400 0.892300 -0.949300 -0.049480 -0.311900 0.137760
20
7 Energy: -962.48043 Freq: 336.61061
C -2.819200 -1.406100 0.006200 0.105260 0.142780 -0.000740
C -1.312200 -1.406100 0.006200 0.105940 -0.115880 0.001620
C -0.757000 0.002500 0.006200 0.019360 -0.084160 0.001680
C 0.756300 -0.001400 0.023500 -0.017940 0.082280 -0.005480
C 1.312600 1.406200 -0.007900 -0.106160 0.116040 -0.001180
C 2.819300 1.405000 -0.032300 -0.106380 -0.141280 0.003960
H -3.213600 -0.894600 0.917500 0.219760 0.235700 -0.000940
H -3.207100 -2.453100 -0.006500 -0.126340 0.233400 -0.005040
H -3.214100 -0.872400 -0.892200 0.227580 0.241040 0.001100
H -0.934400 -1.956100 -0.896000 0.071300 -0.130060 0.002420
H -0.935100 -1.955900 0.909000 0.069440 -0.131260 0.000620
H -1.142100 0.557500 0.902000 -0.039040 -0.122020 0.004240
H -1.121700 0.549300 -0.903100 -0.046180 -0.117820 0.003720
H 1.120300 -0.528900 0.944500 0.047540 0.113240 -0.009920
H 1.141300 -0.576500 -0.859500 0.042420 0.124440 -0.010940
H 0.921500 1.942200 -0.913100 -0.072160 0.132060 0.000540
H 0.950800 1.970700 0.891800 -0.071860 0.127020 -0.001100
H 3.227800 0.872100 0.860100 -0.229520 -0.236840 0.006020
H 3.209000 2.451500 -0.027100 0.123980 -0.231580 0.003580
H 3.198400 0.892300 -0.949300 -0.218060 -0.234860 0.007740
20
8 Energy: -962.48043 Freq: 415.52811
C -2.819200 -1.406100 0.006200 -0.144840 -0.037380 -0.000400
C -1.312200 -1.406100 0.006200 -0.115440 -0.144860 0.000260
C -0.757000 0.002500 0.006200 -0.008740 -0.149120 0.003080
C 0.756300 -0.001400 0.023500 0.010340 0.148300 -0.001520
C 1.312600 1.406200 -0.007900 0.114380 0.145900 -0.000340
C 2.819300 1.405000 -0.032300 0.144280 0.037260 -0.001520
H -3.213600 -0.894600 0.917500 -0.110360 -0.009840 -0.001940
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H -0.934400 -1.956100 -0.896000 -0.174820 -0.175880 -0.001480
H -0.935100 -1.955900 0.909000 -0.174220 -0.181680 -0.002180
H -1.142100 0.557500 0.902000 -0.059700 -0.185240 0.007060
H -1.121700 0.549300 -0.903100 -0.063120 -0.178600 0.004060
H 1.120300 -0.528900 0.944500 0.061980 0.183720 0.001520
H 1.141300 -0.576500 -0.859500 0.065680 0.180600 -0.001580
H 0.921500 1.942200 -0.913100 0.169620 0.182640 0.002720
H 0.950800 1.970700 0.891800 0.178200 0.175040 0.002580
H 3.227800 0.872100 0.860100 0.105820 0.011640 -0.000220
H 3.209000 2.451500 -0.027100 0.224700 0.007000 -0.005440
H 3.198400 0.892300 -0.949300 0.107760 0.007140 0.001280
20
9 Energy: -962.48043 Freq: 509.7523
C -2.819200 -1.406100 0.006200 -0.093720 -0.067940 -0.000160
C -1.312200 -1.406100 0.006200 -0.080420 0.103460 -0.001440
C -0.757000 0.002500 0.006200 0.174220 -0.014420 -0.000040
C 0.756300 -0.001400 0.023500 0.174320 -0.016260 0.001620
C 1.312600 1.406200 -0.007900 -0.080460 0.102640 -0.001040
C 2.819300 1.405000 -0.032300 -0.094680 -0.067720 0.001800
H -3.213600 -0.894600 0.917500 -0.201900 -0.161000 0.000740
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H -3.214100 -0.872400 -0.892200 -0.206980 -0.162220 -0.001600
H -0.934400 -1.956100 -0.896000 -0.109420 0.076600 -0.004980
H -0.935100 -1.955900 0.909000 -0.107800 0.073820 -0.000360
H -1.142100 0.557500 0.902000 0.255000 0.050540 -0.000720
H -1.121700 0.549300 -0.903100 0.258240 0.042720 -0.004700
H 1.120300 -0.528900 0.944500 0.255680 0.042960 -0.001840
H 1.141300 -0.576500 -0.859500 0.255900 0.046280 0.001820
H 0.921500 1.942200 -0.913100 -0.108500 0.069120 -0.001160
H 0.950800 1.970700 0.891800 -0.111580 0.077380 -0.005680
H 3.227800 0.872100 0.860100 -0.208160 -0.161520 0.002640
H 3.209000 2.451500 -0.027100 0.118920 -0.154180 0.000960
H 3.198400 0.892300 -0.949300 -0.200980 -0.159740 0.004900
20
10 Energy: -962.48043 Freq: 751.93298
C -2.819200 -1.406100 0.006200 0.000000 0.000420 0.002100
C -1.312200 -1.406100 0.006200 0.000040 0.001280 -0.032380
C -0.757000 0.002500 0.006200 0.001760 -0.000840 -0.058460
C 0.756300 -0.001400 0.023500 0.001200 -0.002180 -0.064260
C 1.312600 1.406200 -0.007900 -0.001020 -0.001080 -0.039460
C 2.819300 1.405000 -0.032300 -0.001540 0.000040 0.002160
H -3.213600 -0.894600 0.917500 0.094020 -0.009000 0.053680
H -3.207100 -2.453100 -0.006500 0.000840 -0.000420 0.044760
H -3.214100 -0.872400 -0.892200 -0.095280 0.008040 0.054180
H -0.934400 -1.956100 -0.896000 0.106600 -0.246980 0.183000
H -0.935100 -1.955900 0.909000 -0.107020 0.252920 0.185340
H -1.142100 0.557500 0.902000 0.262040 -0.329540 0.288180
H -1.121700 0.549300 -0.903100 -0.262480 0.332180 0.277480
H 1.120300 -0.528900 0.944500 -0.265540 0.361960 0.281800
H 1.141300 -0.576500 -0.859500 0.262960 -0.348420 0.308680
H 0.921500 1.942200 -0.913100 -0.120400 0.286080 0.204480
H 0.950800 1.970700 0.891800 0.123040 -0.279220 0.207200
H 3.227800 0.872100 0.860100 -0.112400 0.010420 0.065760
H 3.209000 2.451500 -0.027100 -0.002660 0.000240 0.052340
H 3.198400 0.892300 -0.949300 0.111400 -0.010160 0.061080
20
11 Energy: -962.48043 Freq: 793.23393
C -2.819200 -1.406100 0.006200 0.000760 0.000060 0.007980
C -1.312200 -1.406100 0.006200 0.000100 0.001000 0.077860
C -0.757000 0.002500 0.006200 0.000380 0.000480 0.045320
C 0.756300 -0.001400 0.023500 -0.000440 -0.001200 -0.039600
C 1.312600 1.406200 -0.007900 -0.001140 -0.001660 -0.075240
C 2.819300 1.405000 -0.032300 -0.000920 -0.000060 -0.008280
H -3.213600 -0.894600 0.917500 -0.228920 0.010140 -0.110680
H -3.207100 -2.453100 -0.006500 0.005980 -0.000840 -0.104540
H -3.214100 -0.872400 -0.892200 0.225720 -0.012180 -0.111660
H -0.934400 -1.956100 -0.896000 -0.211540 0.346020 -0.253020
H -0.935100 -1.955900 0.909000 0.212180 -0.348860 -0.255760
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3999B9237K9K5
4000B9291
##END=$$ End of the data block
##TITLE= cyclohexene
##JCAMP-DX= 5.01 $$exported from JSpecView
##DATA TYPE= INFRARED SPECTRUM
##DATA CLASS= XYDATA
##BLOCK_ID=2
##ORIGIN= Chem Dep't, UWI, JA
##OWNER= public domain
##LONGDATE= 1969/05/12
##SPECTROMETER/DATA SYSTEM= BECKMAN IR-12 (GRATING)
##STATE= LIQUID (NEAT)
##RESOLUTION= 2
##MOLFORM= C6H10
##$MODELS=
cyclohexene
RLDSViewer 3D 0
16 16 0 0 0 0 0 0 0 0999 V2000
-0.8151 -1.0956 0.5797 C 0 0 0 0 0 0 0 0 0 1
0.7025 -1.0956 0.5797 C 0 0 0 0 0 0 0 0 0 2
1.2501 0.3166 0.5797 C 0 0 0 0 0 0 0 0 0 3
0.7792 1.0889 -0.6357 C 0 0 0 0 0 0 0 0 0 4
-0.6773 0.9215 -0.8655 C 0 0 0 0 0 0 0 0 0 5
-1.3904 -0.0719 -0.3261 C 0 0 0 0 0 0 0 0 0 6
-1.1850 -2.1122 0.2781 H 0 0 0 0 0 0 0 0 0 7
-1.1921 -0.9019 1.6212 H 0 0 0 0 0 0 0 0 0 8
1.0775 -1.6477 1.4799 H 0 0 0 0 0 0 0 0 0 9
1.0766 -1.6381 -0.3279 H 0 0 0 0 0 0 0 0 0 10
0.9148 0.8443 1.5110 H 0 0 0 0 0 0 0 0 0 11
2.3705 0.2869 0.5953 H 0 0 0 0 0 0 0 0 0 12
1.0206 2.1774 -0.5047 H 0 0 0 0 0 0 0 0 0 13
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16
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16
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16
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1112038I08910 $$checkpoint
##END=
##TITLE= cyclohexanol $$ Begin of the data block
##JCAMP-DX=5.00 $$ ACD/DocManager Library v 5.00
##DATE=14 Mar 2001 17:03:40
##DATA TYPE=INFRARED SPECTRUM
##DATA CLASS=XYDATA
##BLOCK_ID=3
##ORIGIN=Dept of Chemistry, UWI, JAMAICA
##OWNER=copyright UWI, Mona, JAMAICA 2001
##SPECTROMETER/DATA SYSTEM=PERKIN-ELMER 1000 FT-IR
##$MODELS=
cyclohexanol
RLDSViewer 3D 0
19 19 0 0 0 0 0 0 0 0999 V2000
-2.2005 0.6341 0.4269 O 0 0 0 0 0 0 0 0 0 1
1.5609 0.6341 0.4269 C 0 0 0 0 0 0 0 0 0 2
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4400C0733
##END=$$ End of the data block
##TITLE= cyclohexanone (thin film)
##JCAMP-DX= 5.01
##DATA TYPE= INFRARED SPECTRUM
##DATA CLASS= XYDATA
##BLOCK_ID=4
##ORIGIN= Dep't of Chem, UWI, Mona, JAMAICA
##OWNER= public domain
##LONGDATE= 26 Mar 2004 08:23:52
##DATE= 26 Mar 2004 08:23:52
##$MODELS=
cyclohexanone
RLDSViewer 3D 0
17 17 0 0 0 0 0 0 0 0999 V2000
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0.6105 -1.4689 0.6408 C 0 0 0 0 0 0 0 0 0 2
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M END
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17
2 Energy: -1227.29289 Freq: 3094.86606
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17
3 Energy: -1227.29289 Freq: 3092.58249
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17
4 Energy: -1227.29289 Freq: 3084.77173
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17
5 Energy: -1227.29289 Freq: 3076.35538
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17
6 Energy: -1227.29289 Freq: 3035.21205
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17
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17
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17
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17
10 Energy: -1227.29289 Freq: 2995.12937
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17
11 Energy: -1227.29289 Freq: 2042.8317
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17
12 Energy: -1227.29289 Freq: 1447.02589
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