##TITLE= trans-1,2-dichloroethene (E)
##JCAMP-DX= 5.01
##DATA TYPE= INFRARED SPECTRUM
##DATA CLASS= XYDATA
##ORIGIN= Department of Chemistry, UWI, JAMAICA
##OWNER= public domain
##LONGDATE= 2012/02/22 08:30:57.0036 -0500 $$ export date from JSpecView
##BLOCK ID= 3
##SPECTROMETER/DATA SYSTEM= from scan
##$MODELS= 
<Models>
<ModelData id="Tc2h2cl2" type="MOL">
trans-1,2-dichloroethylene (E)
DSViewer          3D                             0

6  5  0  0  0  0  0  0  0  0999 V2000
-0.4965    0.5882   -0.0008 C   0  0  0  0  0  0  0  0  0  1
0.3965    2.1128   -0.0008 Cl  0  0  0  0  0  0  0  0  0  2
-1.1230    0.5343   -0.8911 H   0  0  0  0  0  0  0  0  0  3
0.4963   -0.5890   -0.0002 C   0  0  0  0  0  0  0  0  0  4
-0.3967   -2.1136   -0.0002 Cl  0  0  0  0  0  0  0  0  0  5
1.1228   -0.5352    0.8901 H   0  0  0  0  0  0  0  0  0  6
1  3  1  0  0  0
1  2  1  0  0  0
1  4  1  0  0  0
4  6  1  0  0  0
4  5  1  0  0  0
M  END</ModelData>
<ModelData id="T1" type="XYZVIB" baseModel="Tc2h2cl2" vibrationScale=".1">
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Model[1]: Convg=0.6880D-08;-V/T=2.0006;Energy=NaN;Range=M.O.s;E(RHF)=-995.826445396 A.U.;PATH=Calculation 1;Input
C     0.00000    0.00000    0.00000
Cl    0.00000    0.00000    1.76000
H     0.94397    0.00000   -0.54500
C    -1.13363    0.00000   -0.65450
Cl   -1.13363    0.00000   -2.41450
H    -2.07759    0.00000   -0.10950
6
Model[2]: Convg=0.6880D-08;-V/T=2.0006;Energy=-995.8265;Range=M.O.s;E(RHF)=-995.826445396 A.U.;PATH=Calculation 1;Standard
C    -0.37400    0.53712    0.00000
Cl    0.37400    2.13026    0.00000
H    -1.46009    0.44497    0.00000
C     0.37400   -0.53712    0.00000
Cl   -0.37400   -2.13026    0.00000
H     1.46009   -0.44497    0.00000
6
Model[3]: IRIntensity=0.9282 KM/Mole;ReducedMass=8.5690 AMU;ForceConstant=0.3395 mDyne/A;Frequency=259.3343 cm^-1;FrequencyLabel=AU;PATH=Calculation 1;FrequenciesFrequencies
C    -0.37400    0.53712    0.00000    0.00000    0.00000    0.49000
Cl    0.37400    2.13026    0.00000    0.00000    0.00000   -0.18000
H    -1.46009    0.44497    0.00000    0.00000    0.00000    0.47000
C     0.37400   -0.53712    0.00000    0.00000    0.00000    0.49000
Cl   -0.37400   -2.13026    0.00000    0.00000    0.00000   -0.18000
H     1.46009   -0.44497    0.00000    0.00000    0.00000    0.47000
6
Model[4]: IRIntensity=5.2053 KM/Mole;ReducedMass=6.8721 AMU;ForceConstant=0.3468 mDyne/A;Frequency=292.6667 cm^-1;FrequencyLabel=BU;PATH=Calculation 1;FrequenciesFrequencies
C    -0.37400    0.53712    0.00000   -0.40000    0.15000    0.00000
Cl    0.37400    2.13026    0.00000    0.15000   -0.06000    0.00000
H    -1.46009    0.44497    0.00000   -0.42000    0.34000    0.00000
C     0.37400   -0.53712    0.00000   -0.40000    0.15000    0.00000
Cl   -0.37400   -2.13026    0.00000    0.15000   -0.06000    0.00000
H     1.46009   -0.44497    0.00000   -0.42000    0.34000    0.00000
6
Model[5]: IRIntensity=0.0000 KM/Mole;ReducedMass=22.1667 AMU;ForceConstant=1.8080 mDyne/A;Frequency=372.0672 cm^-1;FrequencyLabel=AG;PATH=Calculation 1;FrequenciesFrequencies
C    -0.37400    0.53712    0.00000    0.16000    0.15000    0.00000
Cl    0.37400    2.13026    0.00000    0.06000    0.54000    0.00000
H    -1.46009    0.44497    0.00000    0.15000    0.37000    0.00000
C     0.37400   -0.53712    0.00000   -0.16000   -0.15000    0.00000
Cl   -0.37400   -2.13026    0.00000   -0.06000   -0.54000    0.00000
H     1.46009   -0.44497    0.00000   -0.15000   -0.37000    0.00000
6
Model[6]: IRIntensity=131.3498 KM/Mole;ReducedMass=8.8788 AMU;ForceConstant=3.5438 mDyne/A;Frequency=823.0647 cm^-1;FrequencyLabel=BU;PATH=Calculation 1;FrequenciesFrequencies
C    -0.37400    0.53712    0.00000    0.19000    0.46000    0.00000
Cl    0.37400    2.13026    0.00000   -0.07000   -0.17000    0.00000
H    -1.46009    0.44497    0.00000    0.20000    0.41000    0.00000
C     0.37400   -0.53712    0.00000    0.19000    0.46000    0.00000
Cl   -0.37400   -2.13026    0.00000   -0.07000   -0.17000    0.00000
H     1.46009   -0.44497    0.00000    0.20000    0.41000    0.00000
6
Model[7]: IRIntensity=0.0000 KM/Mole;ReducedMass=4.2468 AMU;ForceConstant=1.9032 mDyne/A;Frequency=872.1473 cm^-1;FrequencyLabel=AG;PATH=Calculation 1;FrequenciesFrequencies
C    -0.37400    0.53712    0.00000   -0.29000   -0.20000    0.00000
Cl    0.37400    2.13026    0.00000    0.06000    0.06000    0.00000
H    -1.46009    0.44497    0.00000   -0.28000   -0.54000    0.00000
C     0.37400   -0.53712    0.00000    0.29000    0.20000    0.00000
Cl   -0.37400   -2.13026    0.00000   -0.06000   -0.06000    0.00000
H     1.46009   -0.44497    0.00000    0.28000    0.54000    0.00000
6
Model[8]: IRIntensity=0.0000 KM/Mole;ReducedMass=1.7950 AMU;ForceConstant=1.0344 mDyne/A;Frequency=988.9808 cm^-1;FrequencyLabel=BG;PATH=Calculation 1;FrequenciesFrequencies
C    -0.37400    0.53712    0.00000    0.00000    0.00000    0.19000
Cl    0.37400    2.13026    0.00000    0.00000    0.00000   -0.01000
H    -1.46009    0.44497    0.00000    0.00000    0.00000   -0.68000
C     0.37400   -0.53712    0.00000    0.00000    0.00000   -0.19000
Cl   -0.37400   -2.13026    0.00000    0.00000    0.00000    0.01000
H     1.46009   -0.44497    0.00000    0.00000    0.00000    0.68000
6
Model[9]: IRIntensity=75.9607 KM/Mole;ReducedMass=1.0812 AMU;ForceConstant=0.7914 mDyne/A;Frequency=1114.6464 cm^-1;FrequencyLabel=AU;PATH=Calculation 1;FrequenciesFrequencies
C    -0.37400    0.53712    0.00000    0.00000    0.00000   -0.06000
Cl    0.37400    2.13026    0.00000    0.00000    0.00000    0.00000
H    -1.46009    0.44497    0.00000    0.00000    0.00000    0.70000
C     0.37400   -0.53712    0.00000    0.00000    0.00000   -0.06000
Cl   -0.37400   -2.13026    0.00000    0.00000    0.00000    0.00000
H     1.46009   -0.44497    0.00000    0.00000    0.00000    0.70000
6
Model[10]: IRIntensity=34.5732 KM/Mole;ReducedMass=1.1045 AMU;ForceConstant=1.2200 mDyne/A;Frequency=1369.2374 cm^-1;FrequencyLabel=BU;PATH=Calculation 1;FrequenciesFrequencies
C    -0.37400    0.53712    0.00000    0.02000   -0.06000    0.00000
Cl    0.37400    2.13026    0.00000   -0.01000    0.00000    0.00000
H    -1.46009    0.44497    0.00000   -0.02000    0.70000    0.00000
C     0.37400   -0.53712    0.00000    0.02000   -0.06000    0.00000
Cl   -0.37400   -2.13026    0.00000   -0.01000    0.00000    0.00000
H     1.46009   -0.44497    0.00000   -0.02000    0.70000    0.00000
6
Model[11]: IRIntensity=0.0000 KM/Mole;ReducedMass=1.2142 AMU;ForceConstant=1.5303 mDyne/A;Frequency=1462.5478 cm^-1;FrequencyLabel=AG;PATH=Calculation 1;FrequenciesFrequencies
C    -0.37400    0.53712    0.00000   -0.10000    0.00000    0.00000
Cl    0.37400    2.13026    0.00000    0.00000    0.00000    0.00000
H    -1.46009    0.44497    0.00000   -0.14000    0.69000    0.00000
C     0.37400   -0.53712    0.00000    0.10000    0.00000    0.00000
Cl   -0.37400   -2.13026    0.00000    0.00000    0.00000    0.00000
H     1.46009   -0.44497    0.00000    0.14000   -0.69000    0.00000
6
Model[12]: IRIntensity=0.0000 KM/Mole;ReducedMass=6.4318 AMU;ForceConstant=12.8935 mDyne/A;Frequency=1844.5734 cm^-1;FrequencyLabel=AG;PATH=Calculation 1;FrequenciesFrequencies
C    -0.37400    0.53712    0.00000   -0.23000    0.44000    0.00000
Cl    0.37400    2.13026    0.00000    0.00000   -0.01000    0.00000
H    -1.46009    0.44497    0.00000   -0.29000   -0.41000    0.00000
C     0.37400   -0.53712    0.00000    0.23000   -0.44000    0.00000
Cl   -0.37400   -2.13026    0.00000    0.00000    0.01000    0.00000
H     1.46009   -0.44497    0.00000    0.29000    0.41000    0.00000
6
Model[13]: IRIntensity=9.0162 KM/Mole;ReducedMass=1.0873 AMU;ForceConstant=6.8076 mDyne/A;Frequency=3259.8917 cm^-1;FrequencyLabel=BU;PATH=Calculation 1;FrequenciesFrequencies
C    -0.37400    0.53712    0.00000   -0.06000    0.00000    0.00000
Cl    0.37400    2.13026    0.00000    0.00000    0.00000    0.00000
H    -1.46009    0.44497    0.00000    0.70000    0.03000    0.00000
C     0.37400   -0.53712    0.00000   -0.06000    0.00000    0.00000
Cl   -0.37400   -2.13026    0.00000    0.00000    0.00000    0.00000
H     1.46009   -0.44497    0.00000    0.70000    0.03000    0.00000
6
Model[14]: IRIntensity=0.0000 KM/Mole;ReducedMass=1.1047 AMU;ForceConstant=6.9322 mDyne/A;Frequency=3263.5682 cm^-1;FrequencyLabel=AG;PATH=Calculation 1;FrequenciesFrequencies
C    -0.37400    0.53712    0.00000   -0.07000    0.01000    0.00000
Cl    0.37400    2.13026    0.00000    0.00000    0.00000    0.00000
H    -1.46009    0.44497    0.00000    0.70000    0.03000    0.00000
C     0.37400   -0.53712    0.00000    0.07000   -0.01000    0.00000
Cl   -0.37400   -2.13026    0.00000    0.00000    0.00000    0.00000
H     1.46009   -0.44497    0.00000   -0.70000   -0.03000    0.00000
</ModelData>
</Models>
##$PEAKS= 
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<PeakData id="1" title="B1-asymm stretch of CH group (~3096 cm-1)" peakShape="broad" model="T1.13" xMax="3120" xMin="3080"  yMax="1" yMin="0" />
<PeakData id="2" title="A1-symm stretch of CH group (~3072 cm-1)" peakShape="broad" model="T1.14" xMax="3090" xMin="3050"  yMax="1" yMin="0" />
<PeakData id="3" title="A1- C=C stretch (~1664 cm-1)" peakShape="broad" model="T1.12" xMax="1680" xMin="1640"  yMax="1" yMin="0" />
<PeakData id="4" title="B2- C-H scissors (~1205 cm-1)" peakShape="broad" model="T1.10" xMax="1225" xMin="1185"  yMax="1" yMin="0" />
<PeakData id="5" title="B2- C-H wagging (~900 cm-1)" peakShape="broad" model="T1.8" xMax="920" xMin="880"  yMax="1" yMin="0" />
<PeakData id="6" title="B2-asymm stretch of CCl group (~830 cm-1)" peakShape="broad" model="T1.7" xMax="850" xMin="810"  yMax="1" yMin="0" />
<PeakData id="7" title="B2-symm stretch of CCl group (~750 cm-1)" peakShape="broad" model="T1.6" xMax="770" xMin="730"  yMax="1" yMin="0" />
</Peaks>
##XUNITS= 1/CM
##YUNITS= TRANSMITTANCE
##XFACTOR= 1E0
##YFACTOR= 1E0
##FIRSTX= 450
##FIRSTY= 0.998
##LASTX= 3800.49992538
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##END=