##TITLE= 1,2-dichloroethylene
##JCAMP-DX=5.01
##DATA TYPE= LINK
##BLOCKS= 6
##TITLE= cis-1,2-dichloroethylene (Z)
##JCAMP-DX= 5.01
##DATA TYPE= INFRARED SPECTRUM
##DATA CLASS= XYDATA
##BLOCK ID=1
##ORIGIN= Department of Chemistry, UWI, JAMAICA
##OWNER= public domain
##LONGDATE= 2012/02/18 12:31:56.0440 -0500 $$ export date from JSpecView
##SPECTROMETER/DATA SYSTEM= from scan
##$MODELS=
<Models>
<ModelData id="cDCE" type="MOL">
cis-1,2-dichloroethylene (Z)
__Jmol-14_02171521233D 1   1.00000     0.00000     0
Jmol version 14.3.12_2015.02.11  2015-02-11 19:15 EXTRACT: ({0:5})
  6  5  0  0  0  0              1 V2000
   0.00000   0.67022   0.96140 C   0  0  0  0  0  0
   0.00000  -0.67022   0.96140 C   0  0  0  0  0  0
   0.00000  -1.65604  -0.45086 Cl  0  0  0  0  0  0
   0.00000  -1.25420   1.89597 H   0  0  0  0  0  0
   0.00000   1.65604  -0.45086 Cl  0  0  0  0  0  0
   0.00000   1.25420   1.89597 H   0  0  0  0  0  0
  1  6  1  0  0  0
  1  5  1  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
M  END
</ModelData>
<ModelData id="C1" type="XYZVIB" baseModel="cDCE" vibrationScale=".5">
6
Model[1]: PATH=Calculation 1;Input;Convg=0.9764D-08;-V/T=2.0006;Energy=NaN;Range=M.O.s;E(RHF)=-995.827490213 A.U.;PATH=Calculation 1;Input
C       0.00000      0.00000      0.00000
C       0.00000      0.00000      1.34044
Cl      1.41224      0.00000      2.32626
H      -0.93457      0.00000      1.92442
Cl      1.41224      0.00000     -0.98582
H      -0.93457      0.00000     -0.58398
6
Model[2]: PATH=Calculation 1;Standard;Convg=0.9764D-08;-V/T=2.0006;Energy=-995.8275;Range=M.O.s;E(RHF)=-995.827490213 A.U.;PATH=Calculation 1;Standard
C       0.00000      0.67022      0.96140
C       0.00000     -0.67022      0.96140
Cl      0.00000     -1.65604     -0.45085
H       0.00000     -1.25420      1.89597
Cl      0.00000      1.65604     -0.45085
H       0.00000      1.25420      1.89597
6
Model[3]: IRIntensity=0.4101 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=27.0583 AMU;ForceConstant=0.5615 mDyne/A;FreqValue=187.6781;Frequency=187.6781 cm^-1;FrequencyLabel=A1;PATH=Calculation 1;FrequenciesFrequencies
C       0.00000      0.67022      0.96140      0.00000     -0.01000      0.28000
C       0.00000     -0.67022      0.96140      0.00000      0.01000      0.28000
Cl      0.00000     -1.65604     -0.45085      0.00000      0.59000     -0.10000
H       0.00000     -1.25420      1.89597      0.00000     -0.20001      0.15001
Cl      0.00000      1.65604     -0.45085      0.00000     -0.59000     -0.10000
H       0.00000      1.25420      1.89597      0.00000      0.20001      0.15001
6
Model[4]: IRIntensity=0.0000 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=4.0875 AMU;ForceConstant=0.6230 mDyne/A;FreqValue=508.6316;Frequency=508.6316 cm^-1;FrequencyLabel=A2;PATH=Calculation 1;FrequenciesFrequencies
C       0.00000      0.67022      0.96140      0.36001      0.00000      0.00000
C       0.00000     -0.67022      0.96140     -0.36001      0.00000      0.00000
Cl      0.00000     -1.65604     -0.45085      0.06000      0.00000      0.00000
H       0.00000     -1.25420      1.89597     -0.61000      0.00000      0.00000
Cl      0.00000      1.65604     -0.45085     -0.06000      0.00000      0.00000
H       0.00000      1.25420      1.89597      0.61000      0.00000      0.00000
6
Model[5]: IRIntensity=10.3585 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=9.1362 AMU;ForceConstant=2.0412 mDyne/A;FreqValue=615.7893;Frequency=615.7893 cm^-1;FrequencyLabel=B2;PATH=Calculation 1;FrequenciesFrequencies
C       0.00000      0.67022      0.96140      0.00000      0.45000      0.20001
C       0.00000     -0.67022      0.96140      0.00000      0.45000     -0.20001
Cl      0.00000     -1.65604     -0.45085      0.00000     -0.17000     -0.12000
H       0.00000     -1.25420      1.89597      0.00000      0.40000     -0.24000
Cl      0.00000      1.65604     -0.45085      0.00000     -0.17000      0.12000
H       0.00000      1.25420      1.89597      0.00000      0.40000      0.24000
6
Model[6]: IRIntensity=28.3460 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=9.1109 AMU;ForceConstant=3.1990 mDyne/A;FreqValue=771.9739;Frequency=771.9739 cm^-1;FrequencyLabel=A1;PATH=Calculation 1;FrequenciesFrequencies
C       0.00000      0.67022      0.96140      0.00000      0.07000      0.48000
C       0.00000     -0.67022      0.96140      0.00000     -0.07000      0.48000
Cl      0.00000     -1.65604     -0.45085      0.00000     -0.11000     -0.17000
H       0.00000     -1.25420      1.89597      0.00000     -0.33001      0.34000
Cl      0.00000      1.65604     -0.45085      0.00000      0.11000     -0.17000
H       0.00000      1.25420      1.89597      0.00000      0.33001      0.34000
6
Model[7]: IRIntensity=89.5375 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=4.6319 AMU;ForceConstant=2.4956 mDyne/A;FreqValue=956.2813;Frequency=956.2813 cm^-1;FrequencyLabel=B2;PATH=Calculation 1;FrequenciesFrequencies
C       0.00000      0.67022      0.96140      0.00000     -0.06000      0.36001
C       0.00000     -0.67022      0.96140      0.00000     -0.06000     -0.36001
Cl      0.00000     -1.65604     -0.45085      0.00000      0.03000      0.09000
H       0.00000     -1.25420      1.89597      0.00000     -0.30001     -0.52000
Cl      0.00000      1.65604     -0.45085      0.00000      0.03000     -0.09000
H       0.00000      1.25420      1.89597      0.00000     -0.30001      0.52000
6
Model[8]: IRIntensity=61.4963 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=1.2299 AMU;ForceConstant=0.6661 mDyne/A;FreqValue=958.7349;Frequency=958.7349 cm^-1;FrequencyLabel=B1;PATH=Calculation 1;FrequenciesFrequencies
C       0.00000      0.67022      0.96140      0.10000      0.00000      0.00000
C       0.00000     -0.67022      0.96140      0.10000      0.00000      0.00000
Cl      0.00000     -1.65604     -0.45085     -0.01000      0.00000      0.00000
H       0.00000     -1.25420      1.89597     -0.70000      0.00000      0.00000
Cl      0.00000      1.65604     -0.45085     -0.01000      0.00000      0.00000
H       0.00000      1.25420      1.89597     -0.70000      0.00000      0.00000
6
Model[9]: IRIntensity=0.0000 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=1.2297 AMU;ForceConstant=0.9509 mDyne/A;FreqValue=1145.6135;Frequency=1145.6135 cm^-1;FrequencyLabel=A2;PATH=Calculation 1;FrequenciesFrequencies
C       0.00000      0.67022      0.96140     -0.10000      0.00000      0.00000
C       0.00000     -0.67022      0.96140      0.10000      0.00000      0.00000
Cl      0.00000     -1.65604     -0.45085      0.00000      0.00000      0.00000
H       0.00000     -1.25420      1.89597     -0.70000      0.00000      0.00000
Cl      0.00000      1.65604     -0.45085      0.00000      0.00000      0.00000
H       0.00000      1.25420      1.89597      0.70000      0.00000      0.00000
6
Model[10]: IRIntensity=0.2406 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=1.1165 AMU;ForceConstant=1.2298 mDyne/A;FreqValue=1367.2548;Frequency=1367.2548 cm^-1;FrequencyLabel=A1;PATH=Calculation 1;FrequenciesFrequencies
C       0.00000      0.67022      0.96140      0.00000     -0.07000      0.01000
C       0.00000     -0.67022      0.96140      0.00000      0.07000      0.01000
Cl      0.00000     -1.65604     -0.45085      0.00000      0.00000     -0.01000
H       0.00000     -1.25420      1.89597      0.00000      0.61000      0.35000
Cl      0.00000      1.65604     -0.45085      0.00000      0.00000     -0.01000
H       0.00000      1.25420      1.89597      0.00000     -0.61000      0.35000
6
Model[11]: IRIntensity=29.7008 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=1.2161 AMU;ForceConstant=1.6354 mDyne/A;FreqValue=1510.7919;Frequency=1510.7919 cm^-1;FrequencyLabel=B2;PATH=Calculation 1;FrequenciesFrequencies
C       0.00000      0.67022      0.96140      0.00000      0.06000     -0.08000
C       0.00000     -0.67022      0.96140      0.00000      0.06000      0.08000
Cl      0.00000     -1.65604     -0.45085      0.00000      0.00000      0.00000
H       0.00000     -1.25420      1.89597      0.00000     -0.61000     -0.35000
Cl      0.00000      1.65604     -0.45085      0.00000      0.00000      0.00000
H       0.00000      1.25420      1.89597      0.00000     -0.61000      0.35000
6
Model[12]: IRIntensity=32.4323 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=5.0880 AMU;ForceConstant=9.0352 mDyne/A;FreqValue=1736.0748;Frequency=1736.0748 cm^-1;FrequencyLabel=A1;PATH=Calculation 1;FrequenciesFrequencies
C       0.00000      0.67022      0.96140      0.00000      0.43000     -0.06000
C       0.00000     -0.67022      0.96140      0.00000     -0.43000     -0.06000
Cl      0.00000     -1.65604     -0.45085      0.00000      0.01000      0.01000
H       0.00000     -1.25420      1.89597      0.00000      0.29000      0.48000
Cl      0.00000      1.65604     -0.45085      0.00000     -0.01000      0.01000
H       0.00000      1.25420      1.89597      0.00000     -0.29000      0.48000
6
Model[13]: IRIntensity=11.5546 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=1.0869 AMU;ForceConstant=6.2829 mDyne/A;FreqValue=3132.2904;Frequency=3132.2904 cm^-1;FrequencyLabel=B2;PATH=Calculation 1;FrequenciesFrequencies
C       0.00000      0.67022      0.96140      0.00000      0.03000      0.05000
C       0.00000     -0.67022      0.96140      0.00000      0.03000     -0.05000
Cl      0.00000     -1.65604     -0.45085      0.00000      0.00000      0.00000
H       0.00000     -1.25420      1.89597      0.00000     -0.37000      0.60001
Cl      0.00000      1.65604     -0.45085      0.00000      0.00000      0.00000
H       0.00000      1.25420      1.89597      0.00000     -0.37000     -0.60001
6
Model[14]: IRIntensity=4.5509 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=1.1026 AMU;ForceConstant=6.4650 mDyne/A;FreqValue=3154.6217;Frequency=3154.6217 cm^-1;FrequencyLabel=A1;PATH=Calculation 1;FrequenciesFrequencies
C       0.00000      0.67022      0.96140      0.00000      0.04000      0.05000
C       0.00000     -0.67022      0.96140      0.00000     -0.04000      0.05000
Cl      0.00000     -1.65604     -0.45085      0.00000      0.00000      0.00000
H       0.00000     -1.25420      1.89597      0.00000      0.38000     -0.59000
Cl      0.00000      1.65604     -0.45085      0.00000      0.00000      0.00000
H       0.00000      1.25420      1.89597      0.00000     -0.38000     -0.59000
</ModelData>
</Models>
##$PEAKS=
<Peaks type="IR" xUnitsExpected="1/cm"  >
<PeakData id="1" title="A1-symm stretch of C-H group (~3160 cm-1)" peakShape="broad" model="C1.14" xMax="3175" xMin="3145"    />
<PeakData id="2" title="B1-asymm stretch of C-H group (~3160 cm-1)" peakShape="broad" model="C1.13" xMax="3145" xMin="3115"    />
<PeakData id="3" title="A1- C=C stretch (~1740 cm-1)" peakShape="broad" model="C1.12" xMax="1760" xMin="1720"    />
<PeakData id="4" title="B1-asymm C-H bend (~1510 cm-1)" peakShape="broad" model="C1.11" xMax="1540" xMin="1515"    />
<PeakData id="5" title="A1- C-H scissors (~1510 cm-1)" peakShape="broad" model="C1.10" xMax="1370" xMin="1340"    />
<PeakData id="7" title="B2-asym C-H flap (~960 cm-1)" peakShape="broad" model="C1.8" xMax="1050" xMin="955"    />
<PeakData id="8" title="B1-symm stretch of C-Cl group (~960 cm-1)" peakShape="broad" model="C1.7" xMax="955" xMin="880"    />
<PeakData id="9" title="A1-asymm stretch of C-Cl group (~765 cm-1)" peakShape="broad" model="C1.6" xMax="800" xMin="740"    />
<PeakData id="10" title="B1-asymm bend of C-Cl group (~615 cm-1)" peakShape="broad" model="C1.5" xMax="635" xMin="605"    />
<PeakData id="12" title="A1-symm bend of C-Cl group (~173 cm-1)" peakShape="broad" model="C1.3" xMax="205" xMin="165"    />
</Peaks>
##XUNITS= 1/CM
##YUNITS= TRANSMITTANCE
##XFACTOR= 1
##YFACTOR= 9.999000E-07
##FIRSTX= 3.352938E+03
##FIRSTY= 9.915151E-01
##LASTX= -1.232190E+01
##NPOINTS= 2000
##MINY= 10.000000E-05
##MAXY= 1
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911.9041B16538J9898J9850J9696J9453J9133J8749J8313J7838J7328D03592
893.3859D19839J5685J5118J4549J3979J3415J2855J2303J1760J1226E51431
874.86774E61619R686R192Q710Q236P772P316O868O425N990N559N132F47212
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829.414F64282k975l618m295n012n772o580p437q349r319j0347j1440E76546
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789.0107C28020k5846k5204k4021k2282k0006j7246j4091j0634o972A58534
770.4925A59202M533Q363J2089J5624J8871K1723K4098K5937K7224K7973C73869
750.29083D01936K7551K6761K5770K4638K3420K2158K0886J9629J8405F28381
731.77264F44483J5036J4031J3085J2201J1372J0599R877R203Q574P986G63884
711.571G70806O439N986N557N154M772M408M062L731L411L105K806H22752
689.68585H24983J951J672J396J118Q38N53K63l6l46o67j005j358j734H25496
664.4338H22938l014l504m034m607n228n901o633p426q285r213j0211G43606
642.54865G31204j3576j4778j5976j7128j8170j9026j9600j9784j9461E55181
624.03046E38295j4506j1408p684l499R25N334R479J3144J6173J8483E84797
603.8288F05751K1251K1061K0496J9665J8659J7552J6403J5254J4135G83244
585.3106G95301J1116J0245R443Q708Q035P421O862O352N888N465N080H84644
563.4255H89052M115L847L601J1794J5568K874K697K534K383K245K116I44823
541.54034I46710J786J690J603J521J444J372J307J244J185J131J080I63104
519.6552I64091R44R03Q66Q31P97P65P35P06O80O54O30O06N85N65N44I75428
491.03616I75935M91M74M59M44M30M16M03L91L79L68L56L46L36L27L17I82180
462.41714I82480K91K84K75K69K61K55K48K41K36K29K24K19K13K07K03I86333
433.79813I86526J89J84J81J76J71J69J64J61J57J54J50J47J44J41J38I89087
405.1791I89219J29J27J24J21J20J16J14J12J10J08J05J03J01J00R7I91001
376.5601I91094R2R0Q8M330N0M8M7M6M5M3TM1M0L9L8L7L6L5L4L2TL1I96441
336.15677I96469K8K7K5TK4K2TK1J9TJ7TJ5J4J3J2J1RTPOMLJTklnorj0I96792
280.6022I96778j7j9k2k4k7l1l3l7m1m4m9n3n9o3p0p6q2r0r8j06j17I95494
241.88234I95355j51j65j80j98k17k37k61k87l17l48l84m25m70n19n75I91532
213.26332I90815p90q69r51j038j123j203j272j321j340j315j238j097I76369
189.69472I75747l05L6L74O82R38J132J259J324J339J313J259J187J106I88410
164.44264I89344Q52P74P03O36N77N23M74M31L91L56L25K96K71K49K28I96639
135.82362I96832J78J65J52J41J31J22J13J06R9R2Q6Q1P6P2O7O3O0N6I98745
102.15418I98795M8M5M2M1L8L7L5L3L1TK8TK6K5K4K3K2K1K0J9TJ7J8J6I99498
58.383915I99513J5J4TJ3J2J3J1J2J1J0J1J0RJ0RQRQUPTQOPOPOTNOTNI99815
-0.537597I99820NTMNMI99848
-12.3219I99852  $$checkpoint
##END= $$ end of cis-DCE IR
##TITLE=Raman of cis-1,2-dichloroethylene (Z) $$ Begin of the data block
##JCAMP-DX=5.00 $$ ACD/DocManager Library v 5.00
##DATA TYPE=RAMAN SPECTRUM
##DATA CLASS=XYDATA
##BLOCK ID=2
##DATE=19 Feb 2012 10:29:22
##ORIGIN= Department of Chemistry, UWI, Jamaica
##OWNER= public domain
##SPECTROMETER/DATA SYSTEM=from scan
##$MODELS=
<Models>
<ModelData id="cDCE" type="MOL">
cis-1,2-dichloroethylene (Z)
__Jmol-14_02171521233D 1   1.00000     0.00000     0
Jmol version 14.3.12_2015.02.11  2015-02-11 19:15 EXTRACT: ({0:5})
  6  5  0  0  0  0              1 V2000
   0.00000   0.67022   0.96140 C   0  0  0  0  0  0
   0.00000  -0.67022   0.96140 C   0  0  0  0  0  0
   0.00000  -1.65604  -0.45086 Cl  0  0  0  0  0  0
   0.00000  -1.25420   1.89597 H   0  0  0  0  0  0
   0.00000   1.65604  -0.45086 Cl  0  0  0  0  0  0
   0.00000   1.25420   1.89597 H   0  0  0  0  0  0
  1  6  1  0  0  0
  1  5  1  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
M  END
</ModelData>
<ModelData id="C2" type="XYZVIB" baseModel="cDCE" vibrationScale=".5">
6
Model[1]: PATH=Calculation 1;Input;Convg=0.9764D-08;-V/T=2.0006;Energy=NaN;Range=M.O.s;E(RHF)=-995.827490213 A.U.;PATH=Calculation 1;Input
C       0.00000      0.00000      0.00000
C       0.00000      0.00000      1.34044
Cl      1.41224      0.00000      2.32626
H      -0.93457      0.00000      1.92442
Cl      1.41224      0.00000     -0.98582
H      -0.93457      0.00000     -0.58398
6
Model[2]: PATH=Calculation 1;Standard;Convg=0.9764D-08;-V/T=2.0006;Energy=-995.8275;Range=M.O.s;E(RHF)=-995.827490213 A.U.;PATH=Calculation 1;Standard
C       0.00000      0.67022      0.96140
C       0.00000     -0.67022      0.96140
Cl      0.00000     -1.65604     -0.45085
H       0.00000     -1.25420      1.89597
Cl      0.00000      1.65604     -0.45085
H       0.00000      1.25420      1.89597
6
Model[3]: IRIntensity=0.4101 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=27.0583 AMU;ForceConstant=0.5615 mDyne/A;FreqValue=187.6781;Frequency=187.6781 cm^-1;FrequencyLabel=A1;PATH=Calculation 1;FrequenciesFrequencies
C       0.00000      0.67022      0.96140      0.00000     -0.01000      0.28000
C       0.00000     -0.67022      0.96140      0.00000      0.01000      0.28000
Cl      0.00000     -1.65604     -0.45085      0.00000      0.59000     -0.10000
H       0.00000     -1.25420      1.89597      0.00000     -0.20001      0.15001
Cl      0.00000      1.65604     -0.45085      0.00000     -0.59000     -0.10000
H       0.00000      1.25420      1.89597      0.00000      0.20001      0.15001
6
Model[4]: IRIntensity=0.0000 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=4.0875 AMU;ForceConstant=0.6230 mDyne/A;FreqValue=508.6316;Frequency=508.6316 cm^-1;FrequencyLabel=A2;PATH=Calculation 1;FrequenciesFrequencies
C       0.00000      0.67022      0.96140      0.36001      0.00000      0.00000
C       0.00000     -0.67022      0.96140     -0.36001      0.00000      0.00000
Cl      0.00000     -1.65604     -0.45085      0.06000      0.00000      0.00000
H       0.00000     -1.25420      1.89597     -0.61000      0.00000      0.00000
Cl      0.00000      1.65604     -0.45085     -0.06000      0.00000      0.00000
H       0.00000      1.25420      1.89597      0.61000      0.00000      0.00000
6
Model[5]: IRIntensity=10.3585 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=9.1362 AMU;ForceConstant=2.0412 mDyne/A;FreqValue=615.7893;Frequency=615.7893 cm^-1;FrequencyLabel=B2;PATH=Calculation 1;FrequenciesFrequencies
C       0.00000      0.67022      0.96140      0.00000      0.45000      0.20001
C       0.00000     -0.67022      0.96140      0.00000      0.45000     -0.20001
Cl      0.00000     -1.65604     -0.45085      0.00000     -0.17000     -0.12000
H       0.00000     -1.25420      1.89597      0.00000      0.40000     -0.24000
Cl      0.00000      1.65604     -0.45085      0.00000     -0.17000      0.12000
H       0.00000      1.25420      1.89597      0.00000      0.40000      0.24000
6
Model[6]: IRIntensity=28.3460 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=9.1109 AMU;ForceConstant=3.1990 mDyne/A;FreqValue=771.9739;Frequency=771.9739 cm^-1;FrequencyLabel=A1;PATH=Calculation 1;FrequenciesFrequencies
C       0.00000      0.67022      0.96140      0.00000      0.07000      0.48000
C       0.00000     -0.67022      0.96140      0.00000     -0.07000      0.48000
Cl      0.00000     -1.65604     -0.45085      0.00000     -0.11000     -0.17000
H       0.00000     -1.25420      1.89597      0.00000     -0.33001      0.34000
Cl      0.00000      1.65604     -0.45085      0.00000      0.11000     -0.17000
H       0.00000      1.25420      1.89597      0.00000      0.33001      0.34000
6
Model[7]: IRIntensity=89.5375 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=4.6319 AMU;ForceConstant=2.4956 mDyne/A;FreqValue=956.2813;Frequency=956.2813 cm^-1;FrequencyLabel=B2;PATH=Calculation 1;FrequenciesFrequencies
C       0.00000      0.67022      0.96140      0.00000     -0.06000      0.36001
C       0.00000     -0.67022      0.96140      0.00000     -0.06000     -0.36001
Cl      0.00000     -1.65604     -0.45085      0.00000      0.03000      0.09000
H       0.00000     -1.25420      1.89597      0.00000     -0.30001     -0.52000
Cl      0.00000      1.65604     -0.45085      0.00000      0.03000     -0.09000
H       0.00000      1.25420      1.89597      0.00000     -0.30001      0.52000
6
Model[8]: IRIntensity=61.4963 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=1.2299 AMU;ForceConstant=0.6661 mDyne/A;FreqValue=958.7349;Frequency=958.7349 cm^-1;FrequencyLabel=B1;PATH=Calculation 1;FrequenciesFrequencies
C       0.00000      0.67022      0.96140      0.10000      0.00000      0.00000
C       0.00000     -0.67022      0.96140      0.10000      0.00000      0.00000
Cl      0.00000     -1.65604     -0.45085     -0.01000      0.00000      0.00000
H       0.00000     -1.25420      1.89597     -0.70000      0.00000      0.00000
Cl      0.00000      1.65604     -0.45085     -0.01000      0.00000      0.00000
H       0.00000      1.25420      1.89597     -0.70000      0.00000      0.00000
6
Model[9]: IRIntensity=0.0000 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=1.2297 AMU;ForceConstant=0.9509 mDyne/A;FreqValue=1145.6135;Frequency=1145.6135 cm^-1;FrequencyLabel=A2;PATH=Calculation 1;FrequenciesFrequencies
C       0.00000      0.67022      0.96140     -0.10000      0.00000      0.00000
C       0.00000     -0.67022      0.96140      0.10000      0.00000      0.00000
Cl      0.00000     -1.65604     -0.45085      0.00000      0.00000      0.00000
H       0.00000     -1.25420      1.89597     -0.70000      0.00000      0.00000
Cl      0.00000      1.65604     -0.45085      0.00000      0.00000      0.00000
H       0.00000      1.25420      1.89597      0.70000      0.00000      0.00000
6
Model[10]: IRIntensity=0.2406 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=1.1165 AMU;ForceConstant=1.2298 mDyne/A;FreqValue=1367.2548;Frequency=1367.2548 cm^-1;FrequencyLabel=A1;PATH=Calculation 1;FrequenciesFrequencies
C       0.00000      0.67022      0.96140      0.00000     -0.07000      0.01000
C       0.00000     -0.67022      0.96140      0.00000      0.07000      0.01000
Cl      0.00000     -1.65604     -0.45085      0.00000      0.00000     -0.01000
H       0.00000     -1.25420      1.89597      0.00000      0.61000      0.35000
Cl      0.00000      1.65604     -0.45085      0.00000      0.00000     -0.01000
H       0.00000      1.25420      1.89597      0.00000     -0.61000      0.35000
6
Model[11]: IRIntensity=29.7008 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=1.2161 AMU;ForceConstant=1.6354 mDyne/A;FreqValue=1510.7919;Frequency=1510.7919 cm^-1;FrequencyLabel=B2;PATH=Calculation 1;FrequenciesFrequencies
C       0.00000      0.67022      0.96140      0.00000      0.06000     -0.08000
C       0.00000     -0.67022      0.96140      0.00000      0.06000      0.08000
Cl      0.00000     -1.65604     -0.45085      0.00000      0.00000      0.00000
H       0.00000     -1.25420      1.89597      0.00000     -0.61000     -0.35000
Cl      0.00000      1.65604     -0.45085      0.00000      0.00000      0.00000
H       0.00000      1.25420      1.89597      0.00000     -0.61000      0.35000
6
Model[12]: IRIntensity=32.4323 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=5.0880 AMU;ForceConstant=9.0352 mDyne/A;FreqValue=1736.0748;Frequency=1736.0748 cm^-1;FrequencyLabel=A1;PATH=Calculation 1;FrequenciesFrequencies
C       0.00000      0.67022      0.96140      0.00000      0.43000     -0.06000
C       0.00000     -0.67022      0.96140      0.00000     -0.43000     -0.06000
Cl      0.00000     -1.65604     -0.45085      0.00000      0.01000      0.01000
H       0.00000     -1.25420      1.89597      0.00000      0.29000      0.48000
Cl      0.00000      1.65604     -0.45085      0.00000     -0.01000      0.01000
H       0.00000      1.25420      1.89597      0.00000     -0.29000      0.48000
6
Model[13]: IRIntensity=11.5546 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=1.0869 AMU;ForceConstant=6.2829 mDyne/A;FreqValue=3132.2904;Frequency=3132.2904 cm^-1;FrequencyLabel=B2;PATH=Calculation 1;FrequenciesFrequencies
C       0.00000      0.67022      0.96140      0.00000      0.03000      0.05000
C       0.00000     -0.67022      0.96140      0.00000      0.03000     -0.05000
Cl      0.00000     -1.65604     -0.45085      0.00000      0.00000      0.00000
H       0.00000     -1.25420      1.89597      0.00000     -0.37000      0.60001
Cl      0.00000      1.65604     -0.45085      0.00000      0.00000      0.00000
H       0.00000      1.25420      1.89597      0.00000     -0.37000     -0.60001
6
Model[14]: IRIntensity=4.5509 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=1.1026 AMU;ForceConstant=6.4650 mDyne/A;FreqValue=3154.6217;Frequency=3154.6217 cm^-1;FrequencyLabel=A1;PATH=Calculation 1;FrequenciesFrequencies
C       0.00000      0.67022      0.96140      0.00000      0.04000      0.05000
C       0.00000     -0.67022      0.96140      0.00000     -0.04000      0.05000
Cl      0.00000     -1.65604     -0.45085      0.00000      0.00000      0.00000
H       0.00000     -1.25420      1.89597      0.00000      0.38000     -0.59000
Cl      0.00000      1.65604     -0.45085      0.00000      0.00000      0.00000
H       0.00000      1.25420      1.89597      0.00000     -0.38000     -0.59000
</ModelData>
</Models>
##$PEAKS=
<Peaks type="RAMAN" xUnitsExpected="1/cm"  >
<PeakData id="1" title="A1-symm stretch of C-H group (~3160 cm-1)" peakShape="broad" model="C2.14" xMax="3180" xMin="3145"    />
<PeakData id="2" title="B1-asymm stretch of C-H group (~3130 cm-1)" peakShape="broad" model="C2.13" xMax="3145" xMin="3110"    />
<PeakData id="3" title="A1- C=C stretch (~1740 cm-1)" peakShape="broad" model="C2.12" xMax="1760" xMin="1720"    />
<PeakData id="5" title="A1- C-H scissors (~1510 cm-1)" peakShape="broad" model="C2.10" xMax="1370" xMin="1340"    />
<PeakData id="6" title="A2-symm C-H rocking (~1360 cm-1)" peakShape="broad" model="C2.9" xMax="1160" xMin="1130"    />
<PeakData id="7" title="B2-asym C-H flap (~960 cm-1)" peakShape="broad" model="C2.8" xMax="975" xMin="960"    />
<PeakData id="9" title="A1-asymm stretch of C-Cl group (~765 cm-1)" peakShape="broad" model="C2.6" xMax="800" xMin="740"    />
<PeakData id="10" title="B1-asymm bend of C-Cl group (~615 cm-1)" peakShape="broad" model="C2.5" xMax="635" xMin="605"    />
<PeakData id="11" title="A2- Cl-C=C-Cl torsion (~510 cm-1)" peakShape="broad" model="C2.4" xMax="520" xMin="480"    />
<PeakData id="12" title="A1-symm bend of C-Cl group (~173 cm-1)" peakShape="broad" model="C2.3" xMax="205" xMin="165"    />
</Peaks>
##XUNITS=1/CM
##YUNITS=RAMAN INTENSITY
##XFACTOR= 1
##YFACTOR= 9.202128E-07
##FIRSTX= 3.352938E+03
##FIRSTY= 1.064559E-02
##LASTX= -1.232190E+01
##NPOINTS= 2000
##MINY= 0
##MAXY= 9.202128E-01
##XYDATA= (X++(Y..Y))
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80.26905D55j4j3j2Tj1Uj0rVqUpVoVnonVmnmWlmTlVmklUklTkTA36
-12.3219A34  $$checkpoint
##END=$$ End of the RAMAN for cis-DCE
##TITLE= trans-1,2-dichloroethene (E)
##JCAMP-DX= 5.01
##DATA TYPE= INFRARED SPECTRUM
##DATA CLASS= XYDATA
##BLOCK ID=3
##ORIGIN= Department of Chemistry, UWI, JAMAICA
##OWNER= public domain
##LONGDATE= 2012/02/18 12:32:26.0301 -0500 $$ export date from JSpecView
##SPECTROMETER/DATA SYSTEM= from scan
##$MODELS=
<Models>
<ModelData id="tDCE" type="MOL">
trans-1,2-dichloroethylene (E)
__Jmol-14_02171520503D 1   1.00000     0.00000     0
Jmol version 14.3.12_2015.02.11  2015-02-11 19:15 EXTRACT: ({0:5})
  6  5  0  0  0  0              1 V2000
  -0.36431   0.56175   0.00000 C   0  0  0  0  0  0
   0.36431  -0.56175   0.00000 C   0  0  0  0  0  0
  -0.36431  -2.12076   0.00000 Cl  0  0  0  0  0  0
   1.46636  -0.58339   0.00000 H   0  0  0  0  0  0
  -1.46636   0.58339   0.00000 H   0  0  0  0  0  0
   0.36431   2.12076   0.00000 Cl  0  0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  0  0  0
  2  4  1  0  0  0
  3  2  1  0  0  0
  5  1  1  0  0  0
M  END
</ModelData>
<ModelData id="T1" type="XYZVIB" baseModel="tDCE" vibrationScale=".5">
6
Model[1]: PATH=Calculation 1;Input;Convg=0.6909D-08;-V/T=2.0006;Energy=NaN;Range=M.O.s;E(RHF)=-995.827950206 A.U.;PATH=Calculation 1;Input
C       0.00000      0.00000      0.00000
C       0.00000      0.00000      1.33908
Cl      1.45962      0.00000      2.25063
H      -0.91285      0.00000      1.95689
H       0.91285      0.00000     -0.61781
Cl     -1.45962      0.00000     -0.91155
6
Model[2]: PATH=Calculation 1;Standard;Convg=0.6909D-08;-V/T=2.0006;Energy=-995.82794;Range=M.O.s;E(RHF)=-995.827950206 A.U.;PATH=Calculation 1;Standard
C      -0.36431      0.56175      0.00000
C       0.36431     -0.56175      0.00000
Cl     -0.36431     -2.12076      0.00000
H       1.46636     -0.58339      0.00000
H      -1.46636      0.58339      0.00000
Cl      0.36431      2.12076      0.00000
6
Model[3]: IRIntensity=0.9482 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=8.2119 AMU;ForceConstant=0.2553 mDyne/A;FreqValue=229.7041;Frequency=229.7041 cm^-1;FrequencyLabel=AU;PATH=Calculation 1;FrequenciesFrequencies
C      -0.36431      0.56175      0.00000      0.00000      0.00000      0.48000
C       0.36431     -0.56175      0.00000      0.00000      0.00000      0.48000
Cl     -0.36431     -2.12076      0.00000      0.00000      0.00000     -0.18001
H       1.46636     -0.58339      0.00000      0.00000      0.00000      0.49001
H      -1.46636      0.58339      0.00000      0.00000      0.00000      0.49001
Cl      0.36431      2.12076      0.00000      0.00000      0.00000     -0.18001
6
Model[4]: IRIntensity=4.5756 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=6.7769 AMU;ForceConstant=0.2730 mDyne/A;FreqValue=261.4711;Frequency=261.4711 cm^-1;FrequencyLabel=BU;PATH=Calculation 1;FrequenciesFrequencies
C      -0.36431      0.56175      0.00000      0.39000     -0.16000      0.00000
C       0.36431     -0.56175      0.00000      0.39000     -0.16000      0.00000
Cl     -0.36431     -2.12076      0.00000     -0.15001      0.07000      0.00000
H       1.46636     -0.58339      0.00000      0.39000     -0.37000      0.00000
H      -1.46636      0.58339      0.00000      0.39000     -0.37000      0.00000
Cl      0.36431      2.12076      0.00000     -0.15001      0.07000      0.00000
6
Model[5]: IRIntensity=0.0000 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=21.5344 AMU;ForceConstant=1.8876 mDyne/A;FreqValue=385.7165;Frequency=385.7165 cm^-1;FrequencyLabel=AG;PATH=Calculation 1;FrequenciesFrequencies
C      -0.36431      0.56175      0.00000     -0.17000     -0.17000      0.00000
C       0.36431     -0.56175      0.00000      0.17000      0.17000      0.00000
Cl     -0.36431     -2.12076      0.00000      0.06000      0.53000      0.00000
H       1.46636     -0.58339      0.00000      0.18001      0.36001      0.00000
H      -1.46636      0.58339      0.00000     -0.18001     -0.36001      0.00000
Cl      0.36431      2.12076      0.00000     -0.06000     -0.53000      0.00000
6
Model[6]: IRIntensity=145.4250 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=9.0780 AMU;ForceConstant=4.3937 mDyne/A;FreqValue=906.3509;Frequency=906.3509 cm^-1;FrequencyLabel=BU;PATH=Calculation 1;FrequenciesFrequencies
C      -0.36431      0.56175      0.00000      0.21000      0.46001      0.00000
C       0.36431     -0.56175      0.00000      0.21000      0.46001      0.00000
Cl     -0.36431     -2.12076      0.00000     -0.08000     -0.17000      0.00000
H       1.46636     -0.58339      0.00000      0.21000      0.40000      0.00000
H      -1.46636      0.58339      0.00000      0.21000      0.40000      0.00000
Cl      0.36431      2.12076      0.00000     -0.08000     -0.17000      0.00000
6
Model[7]: IRIntensity=0.0000 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=4.7852 AMU;ForceConstant=2.6377 mDyne/A;FreqValue=967.2547;Frequency=967.2547 cm^-1;FrequencyLabel=AG;PATH=Calculation 1;FrequenciesFrequencies
C      -0.36431      0.56175      0.00000      0.33001      0.19000      0.00000
C       0.36431     -0.56175      0.00000     -0.33001     -0.19000      0.00000
Cl     -0.36431     -2.12076      0.00000      0.06000      0.06000      0.00000
H       1.46636     -0.58339      0.00000     -0.34000     -0.48000      0.00000
H      -1.46636      0.58339      0.00000      0.34000      0.48000      0.00000
Cl      0.36431      2.12076      0.00000     -0.06000     -0.06000      0.00000
6
Model[8]: IRIntensity=0.0000 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=1.8463 AMU;ForceConstant=1.1155 mDyne/A;FreqValue=1012.6580;Frequency=1012.6580 cm^-1;FrequencyLabel=BG;PATH=Calculation 1;FrequenciesFrequencies
C      -0.36431      0.56175      0.00000      0.00000      0.00000     -0.19000
C       0.36431     -0.56175      0.00000      0.00000      0.00000      0.19000
Cl     -0.36431     -2.12076      0.00000      0.00000      0.00000     -0.01000
H       1.46636     -0.58339      0.00000      0.00000      0.00000     -0.68000
H      -1.46636      0.58339      0.00000      0.00000      0.00000      0.68000
Cl      0.36431      2.12076      0.00000      0.00000      0.00000      0.01000
6
Model[9]: IRIntensity=71.3035 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=1.0871 AMU;ForceConstant=0.8649 mDyne/A;FreqValue=1162.0574;Frequency=1162.0574 cm^-1;FrequencyLabel=AU;PATH=Calculation 1;FrequenciesFrequencies
C      -0.36431      0.56175      0.00000      0.00000      0.00000      0.06000
C       0.36431     -0.56175      0.00000      0.00000      0.00000      0.06000
Cl     -0.36431     -2.12076      0.00000      0.00000      0.00000      0.00000
H       1.46636     -0.58339      0.00000      0.00000      0.00000     -0.70000
H      -1.46636      0.58339      0.00000      0.00000      0.00000     -0.70000
Cl      0.36431      2.12076      0.00000      0.00000      0.00000      0.00000
6
Model[10]: IRIntensity=25.0309 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=1.1050 AMU;ForceConstant=1.3205 mDyne/A;FreqValue=1424.1223;Frequency=1424.1223 cm^-1;FrequencyLabel=BU;PATH=Calculation 1;FrequenciesFrequencies
C      -0.36431      0.56175      0.00000      0.02000     -0.06000      0.00000
C       0.36431     -0.56175      0.00000      0.02000     -0.06000      0.00000
Cl     -0.36431     -2.12076      0.00000     -0.01000      0.00000      0.00000
H       1.46636     -0.58339      0.00000      0.04000      0.70000      0.00000
H      -1.46636      0.58339      0.00000      0.04000      0.70000      0.00000
Cl      0.36431      2.12076      0.00000     -0.01000      0.00000      0.00000
6
Model[11]: IRIntensity=0.0000 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=1.3166 AMU;ForceConstant=1.6333 mDyne/A;FreqValue=1451.0326;Frequency=1451.0326 cm^-1;FrequencyLabel=AG;PATH=Calculation 1;FrequenciesFrequencies
C      -0.36431      0.56175      0.00000     -0.11000      0.05000      0.00000
C       0.36431     -0.56175      0.00000      0.11000     -0.05000      0.00000
Cl     -0.36431     -2.12076      0.00000      0.01000      0.00000      0.00000
H       1.46636     -0.58339      0.00000      0.11000     -0.69000      0.00000
H      -1.46636      0.58339      0.00000     -0.11000      0.69000      0.00000
Cl      0.36431      2.12076      0.00000     -0.01000      0.00000      0.00000
6
Model[12]: IRIntensity=0.0000 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=4.0894 AMU;ForceConstant=7.3480 mDyne/A;FreqValue=1746.3394;Frequency=1746.3394 cm^-1;FrequencyLabel=AG;PATH=Calculation 1;FrequenciesFrequencies
C      -0.36431      0.56175      0.00000     -0.12000      0.35000      0.00000
C       0.36431     -0.56175      0.00000      0.12000     -0.35000      0.00000
Cl     -0.36431     -2.12076      0.00000      0.00000      0.01000      0.00000
H       1.46636     -0.58339      0.00000      0.22000      0.56000      0.00000
H      -1.46636      0.58339      0.00000     -0.22000     -0.56000      0.00000
Cl      0.36431      2.12076      0.00000      0.00000     -0.01000      0.00000
6
Model[13]: IRIntensity=16.1874 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=1.0862 AMU;ForceConstant=6.3251 mDyne/A;FreqValue=3143.7315;Frequency=3143.7315 cm^-1;FrequencyLabel=BU;PATH=Calculation 1;FrequenciesFrequencies
C      -0.36431      0.56175      0.00000      0.06000      0.00000      0.00000
C       0.36431     -0.56175      0.00000      0.06000      0.00000      0.00000
Cl     -0.36431     -2.12076      0.00000      0.00000      0.00000      0.00000
H       1.46636     -0.58339      0.00000     -0.70000      0.02000      0.00000
H      -1.46636      0.58339      0.00000     -0.70000      0.02000      0.00000
Cl      0.36431      2.12076      0.00000      0.00000      0.00000      0.00000
6
Model[14]: IRIntensity=0.0000 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=1.1058 AMU;ForceConstant=6.4534 mDyne/A;FreqValue=3147.1884;Frequency=3147.1884 cm^-1;FrequencyLabel=AG;PATH=Calculation 1;FrequenciesFrequencies
C      -0.36431      0.56175      0.00000      0.07000     -0.01000      0.00000
C       0.36431     -0.56175      0.00000     -0.07000      0.01000      0.00000
Cl     -0.36431     -2.12076      0.00000      0.00000      0.00000      0.00000
H       1.46636     -0.58339      0.00000      0.70000     -0.02000      0.00000
H      -1.46636      0.58339      0.00000     -0.70000      0.02000      0.00000
Cl      0.36431      2.12076      0.00000      0.00000      0.00000      0.00000
</ModelData>
</Models>
##$PEAKS=
<Peaks type="IR" xUnitsExpected="1/cm"  >
<PeakData id="2" title="Bu- asymm stretch of CH group (~3150 cm-1)" peakShape="broad" model="T1.13" xMax="3150" xMin="3120"    />
<PeakData id="5" title="Bu- C-H scissors (~1205 cm-1)" peakShape="broad" model="T1.10" xMax="1435" xMin="1405"    />
<PeakData id="6" title="Au- C-H wagging (~900 cm-1)" peakShape="broad" model="T1.9" xMax="1180" xMin="1150"    />
<PeakData id="9" title="Bu- asymm stretch of CCl group (~830 cm-1)" peakShape="broad" model="T1.6" xMax="925" xMin="895"    />
<PeakData id="11" title="Bu-asymm bend of CCl group (~265 cm-1)" peakShape="broad" model="T1.4" xMax="285" xMin="245"    />
<PeakData id="12" title="Au-Cl-C=C-Cl torsion  (~192 cm-1)" peakShape="broad" model="T1.3" xMax="245" xMin="215"    />
</Peaks>
##XUNITS= 1/CM
##YUNITS= TRANSMITTANCE
##XFACTOR= 1
##YFACTOR= 9.999000E-07
##FIRSTX= 3.347189E+03
##FIRSTY= 9.902938E-01
##LASTX= 2.970410E+01
##NPOINTS= 2001
##MINY= 10.000000E-05
##MAXY= 1
##XYDATA= (X++(Y..Y))
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127.569885I91651K15K07J99J92J85J78J72J66J60J54J50J44J39J35J31I94304
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64.53768I96305O5O3O2O0N8N7N6N5N3N2N0TM8M7M6M5TM3M2I97343
29.7041I97383  $$checkpoint
##END= $$ end of trans-DCE IR
##TITLE=Raman of trans-1,2-dichloroethylene (E) $$ Begin of the data block
##JCAMP-DX=5.00 $$ ACD/DocManager Library v 5.00
##DATA TYPE=RAMAN SPECTRUM
##DATA CLASS=XYDATA
##BLOCK ID=4
##DATE=19 Feb 2012 10:30:00
##ORIGIN= Department of Chemistry, UWI, Jamaica
##OWNER= public domain
##SPECTROMETER/DATA SYSTEM=from scan
##$MODELS=
<Models>
<ModelData id="tDCE" type="MOL">
trans-1,2-dichloroethylene (E)
__Jmol-14_02171520503D 1   1.00000     0.00000     0
Jmol version 14.3.12_2015.02.11  2015-02-11 19:15 EXTRACT: ({0:5})
  6  5  0  0  0  0              1 V2000
  -0.36431   0.56175   0.00000 C   0  0  0  0  0  0
   0.36431  -0.56175   0.00000 C   0  0  0  0  0  0
  -0.36431  -2.12076   0.00000 Cl  0  0  0  0  0  0
   1.46636  -0.58339   0.00000 H   0  0  0  0  0  0
  -1.46636   0.58339   0.00000 H   0  0  0  0  0  0
   0.36431   2.12076   0.00000 Cl  0  0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  0  0  0
  2  4  1  0  0  0
  3  2  1  0  0  0
  5  1  1  0  0  0
M  END
</ModelData>
<ModelData id="T2" type="XYZVIB" baseModel="tDCE" vibrationScale=".5">
6
Model[1]: PATH=Calculation 1;Input;Convg=0.6909D-08;-V/T=2.0006;Energy=NaN;Range=M.O.s;E(RHF)=-995.827950206 A.U.;PATH=Calculation 1;Input
C       0.00000      0.00000      0.00000
C       0.00000      0.00000      1.33908
Cl      1.45962      0.00000      2.25063
H      -0.91285      0.00000      1.95689
H       0.91285      0.00000     -0.61781
Cl     -1.45962      0.00000     -0.91155
6
Model[2]: PATH=Calculation 1;Standard;Convg=0.6909D-08;-V/T=2.0006;Energy=-995.82794;Range=M.O.s;E(RHF)=-995.827950206 A.U.;PATH=Calculation 1;Standard
C      -0.36431      0.56175      0.00000
C       0.36431     -0.56175      0.00000
Cl     -0.36431     -2.12076      0.00000
H       1.46636     -0.58339      0.00000
H      -1.46636      0.58339      0.00000
Cl      0.36431      2.12076      0.00000
6
Model[3]: IRIntensity=0.9482 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=8.2119 AMU;ForceConstant=0.2553 mDyne/A;FreqValue=229.7041;Frequency=229.7041 cm^-1;FrequencyLabel=AU;PATH=Calculation 1;FrequenciesFrequencies
C      -0.36431      0.56175      0.00000      0.00000      0.00000      0.48000
C       0.36431     -0.56175      0.00000      0.00000      0.00000      0.48000
Cl     -0.36431     -2.12076      0.00000      0.00000      0.00000     -0.18001
H       1.46636     -0.58339      0.00000      0.00000      0.00000      0.49001
H      -1.46636      0.58339      0.00000      0.00000      0.00000      0.49001
Cl      0.36431      2.12076      0.00000      0.00000      0.00000     -0.18001
6
Model[4]: IRIntensity=4.5756 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=6.7769 AMU;ForceConstant=0.2730 mDyne/A;FreqValue=261.4711;Frequency=261.4711 cm^-1;FrequencyLabel=BU;PATH=Calculation 1;FrequenciesFrequencies
C      -0.36431      0.56175      0.00000      0.39000     -0.16000      0.00000
C       0.36431     -0.56175      0.00000      0.39000     -0.16000      0.00000
Cl     -0.36431     -2.12076      0.00000     -0.15001      0.07000      0.00000
H       1.46636     -0.58339      0.00000      0.39000     -0.37000      0.00000
H      -1.46636      0.58339      0.00000      0.39000     -0.37000      0.00000
Cl      0.36431      2.12076      0.00000     -0.15001      0.07000      0.00000
6
Model[5]: IRIntensity=0.0000 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=21.5344 AMU;ForceConstant=1.8876 mDyne/A;FreqValue=385.7165;Frequency=385.7165 cm^-1;FrequencyLabel=AG;PATH=Calculation 1;FrequenciesFrequencies
C      -0.36431      0.56175      0.00000     -0.17000     -0.17000      0.00000
C       0.36431     -0.56175      0.00000      0.17000      0.17000      0.00000
Cl     -0.36431     -2.12076      0.00000      0.06000      0.53000      0.00000
H       1.46636     -0.58339      0.00000      0.18001      0.36001      0.00000
H      -1.46636      0.58339      0.00000     -0.18001     -0.36001      0.00000
Cl      0.36431      2.12076      0.00000     -0.06000     -0.53000      0.00000
6
Model[6]: IRIntensity=145.4250 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=9.0780 AMU;ForceConstant=4.3937 mDyne/A;FreqValue=906.3509;Frequency=906.3509 cm^-1;FrequencyLabel=BU;PATH=Calculation 1;FrequenciesFrequencies
C      -0.36431      0.56175      0.00000      0.21000      0.46001      0.00000
C       0.36431     -0.56175      0.00000      0.21000      0.46001      0.00000
Cl     -0.36431     -2.12076      0.00000     -0.08000     -0.17000      0.00000
H       1.46636     -0.58339      0.00000      0.21000      0.40000      0.00000
H      -1.46636      0.58339      0.00000      0.21000      0.40000      0.00000
Cl      0.36431      2.12076      0.00000     -0.08000     -0.17000      0.00000
6
Model[7]: IRIntensity=0.0000 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=4.7852 AMU;ForceConstant=2.6377 mDyne/A;FreqValue=967.2547;Frequency=967.2547 cm^-1;FrequencyLabel=AG;PATH=Calculation 1;FrequenciesFrequencies
C      -0.36431      0.56175      0.00000      0.33001      0.19000      0.00000
C       0.36431     -0.56175      0.00000     -0.33001     -0.19000      0.00000
Cl     -0.36431     -2.12076      0.00000      0.06000      0.06000      0.00000
H       1.46636     -0.58339      0.00000     -0.34000     -0.48000      0.00000
H      -1.46636      0.58339      0.00000      0.34000      0.48000      0.00000
Cl      0.36431      2.12076      0.00000     -0.06000     -0.06000      0.00000
6
Model[8]: IRIntensity=0.0000 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=1.8463 AMU;ForceConstant=1.1155 mDyne/A;FreqValue=1012.6580;Frequency=1012.6580 cm^-1;FrequencyLabel=BG;PATH=Calculation 1;FrequenciesFrequencies
C      -0.36431      0.56175      0.00000      0.00000      0.00000     -0.19000
C       0.36431     -0.56175      0.00000      0.00000      0.00000      0.19000
Cl     -0.36431     -2.12076      0.00000      0.00000      0.00000     -0.01000
H       1.46636     -0.58339      0.00000      0.00000      0.00000     -0.68000
H      -1.46636      0.58339      0.00000      0.00000      0.00000      0.68000
Cl      0.36431      2.12076      0.00000      0.00000      0.00000      0.01000
6
Model[9]: IRIntensity=71.3035 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=1.0871 AMU;ForceConstant=0.8649 mDyne/A;FreqValue=1162.0574;Frequency=1162.0574 cm^-1;FrequencyLabel=AU;PATH=Calculation 1;FrequenciesFrequencies
C      -0.36431      0.56175      0.00000      0.00000      0.00000      0.06000
C       0.36431     -0.56175      0.00000      0.00000      0.00000      0.06000
Cl     -0.36431     -2.12076      0.00000      0.00000      0.00000      0.00000
H       1.46636     -0.58339      0.00000      0.00000      0.00000     -0.70000
H      -1.46636      0.58339      0.00000      0.00000      0.00000     -0.70000
Cl      0.36431      2.12076      0.00000      0.00000      0.00000      0.00000
6
Model[10]: IRIntensity=25.0309 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=1.1050 AMU;ForceConstant=1.3205 mDyne/A;FreqValue=1424.1223;Frequency=1424.1223 cm^-1;FrequencyLabel=BU;PATH=Calculation 1;FrequenciesFrequencies
C      -0.36431      0.56175      0.00000      0.02000     -0.06000      0.00000
C       0.36431     -0.56175      0.00000      0.02000     -0.06000      0.00000
Cl     -0.36431     -2.12076      0.00000     -0.01000      0.00000      0.00000
H       1.46636     -0.58339      0.00000      0.04000      0.70000      0.00000
H      -1.46636      0.58339      0.00000      0.04000      0.70000      0.00000
Cl      0.36431      2.12076      0.00000     -0.01000      0.00000      0.00000
6
Model[11]: IRIntensity=0.0000 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=1.3166 AMU;ForceConstant=1.6333 mDyne/A;FreqValue=1451.0326;Frequency=1451.0326 cm^-1;FrequencyLabel=AG;PATH=Calculation 1;FrequenciesFrequencies
C      -0.36431      0.56175      0.00000     -0.11000      0.05000      0.00000
C       0.36431     -0.56175      0.00000      0.11000     -0.05000      0.00000
Cl     -0.36431     -2.12076      0.00000      0.01000      0.00000      0.00000
H       1.46636     -0.58339      0.00000      0.11000     -0.69000      0.00000
H      -1.46636      0.58339      0.00000     -0.11000      0.69000      0.00000
Cl      0.36431      2.12076      0.00000     -0.01000      0.00000      0.00000
6
Model[12]: IRIntensity=0.0000 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=4.0894 AMU;ForceConstant=7.3480 mDyne/A;FreqValue=1746.3394;Frequency=1746.3394 cm^-1;FrequencyLabel=AG;PATH=Calculation 1;FrequenciesFrequencies
C      -0.36431      0.56175      0.00000     -0.12000      0.35000      0.00000
C       0.36431     -0.56175      0.00000      0.12000     -0.35000      0.00000
Cl     -0.36431     -2.12076      0.00000      0.00000      0.01000      0.00000
H       1.46636     -0.58339      0.00000      0.22000      0.56000      0.00000
H      -1.46636      0.58339      0.00000     -0.22000     -0.56000      0.00000
Cl      0.36431      2.12076      0.00000      0.00000     -0.01000      0.00000
6
Model[13]: IRIntensity=16.1874 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=1.0862 AMU;ForceConstant=6.3251 mDyne/A;FreqValue=3143.7315;Frequency=3143.7315 cm^-1;FrequencyLabel=BU;PATH=Calculation 1;FrequenciesFrequencies
C      -0.36431      0.56175      0.00000      0.06000      0.00000      0.00000
C       0.36431     -0.56175      0.00000      0.06000      0.00000      0.00000
Cl     -0.36431     -2.12076      0.00000      0.00000      0.00000      0.00000
H       1.46636     -0.58339      0.00000     -0.70000      0.02000      0.00000
H      -1.46636      0.58339      0.00000     -0.70000      0.02000      0.00000
Cl      0.36431      2.12076      0.00000      0.00000      0.00000      0.00000
6
Model[14]: IRIntensity=0.0000 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=1.1058 AMU;ForceConstant=6.4534 mDyne/A;FreqValue=3147.1884;Frequency=3147.1884 cm^-1;FrequencyLabel=AG;PATH=Calculation 1;FrequenciesFrequencies
C      -0.36431      0.56175      0.00000      0.07000     -0.01000      0.00000
C       0.36431     -0.56175      0.00000     -0.07000      0.01000      0.00000
Cl     -0.36431     -2.12076      0.00000      0.00000      0.00000      0.00000
H       1.46636     -0.58339      0.00000      0.70000     -0.02000      0.00000
H      -1.46636      0.58339      0.00000     -0.70000      0.02000      0.00000
Cl      0.36431      2.12076      0.00000      0.00000      0.00000      0.00000
</ModelData>
</Models>
##$PEAKS=
<Peaks type="RAMAN" xUnitsExpected="1/cm"  >
<PeakData id="1" title="Ag-symm stretch of CH group (~3140 cm-1)" peakShape="broad" model="T2.14" xMax="3180" xMin="3150"    />
<PeakData id="3" title="Ag- C=C stretch (~1576 cm-1)" peakShape="broad" model="T2.12" xMax="1760" xMin="1730"    />
<PeakData id="4" title="Ag- H-C-H scissors (~1272 cm-1)" peakShape="broad" model="T2.11" xMax="1465" xMin="1435"    />
<PeakData id="7" title="Bg- wag of CH group (~750 cm-1)" peakShape="broad" model="T2.8" xMax="1030" xMin="1000"    />
<PeakData id="8" title="Ag-symm stretch of CCl group (~845 cm-1)" peakShape="broad" model="T2.7" xMax="980" xMin="950"    />
<PeakData id="10" title="Ag-symm bend of CCl group (~350 cm-1)" peakShape="broad" model="T2.5" xMax="400" xMin="370"    />
</Peaks>
##XUNITS= 1/CM
##YUNITS=RAMAN INTENSITY
##XFACTOR= 1
##YFACTOR= 6.979499E-07
##FIRSTX= 3.347189E+03
##FIRSTY= 6.879730E-03
##LASTX= 2.970410E+01
##NPOINTS= 2001
##MINY= 0
##MAXY= 6.979498E-01
##XYDATA= (X++(Y..Y))
3347.1885I857J64J67J72J76J81J85J91J95K00K06K11K17K23K30K35K43A3302
3317.331A3558K64K72K79K88K97L06L15L25L35L46L57L68L81L93M06A8910
3289.1323A9345M50M65M82M99N17N36N56N77N99O22O46O72O98P27P57B8936
3260.9338B9758Q56Q94R33R74J019J065J115J167J223J283J346J414J486D6096
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533.96173A238K8TL0TL1L3L4L5L6L7L9M1M2M3M5M7M9N1N3N5N8O0O2O5B339
490.8344B410P5P8Q1Q6R0R4R9J04J09J15J22J28J35J42J51J60J69J79D717
457.65958D920K15K29K45K61K79K99L20L44L70L98M29M64N01N43N89O41A1745
427.80222A2505Q31R09R97J094J202J323J458J607J772J954K152K367C2765
404.57983C5597L071L302L509L669L758L743L590L273K775K096J267L39F9372
381.35742F7849k313k940l385l651l759l741l629l452l236l001k762k526B7152
358.13504B5059j898j722j562j417j286j170j064r70q85q10p41o80o25I653
333.2539I123m90m53m20l89l62l37l14k93k73k57k39k26k11j99j87j76D131
303.39655C974j48j41j33j26j19j13j08j03r7r3q9q4q1p7p3p1o7o4o2B066
268.56296B009n5n2n0m9m6m5m3m1m0l9l7l6l4Tl2l1l0k9k8Tk6Tk4Uk2A062
222.1182A041k1k0j9Tj8Tj7Uj6j5Uj4Uj3Tj2Vj1j2j0j1j0VrWqWpqpVoD73
140.83983D67oXnonUomnUmnmnmslmlmlmlUmlWklUklTklklklkTlkVlB23
29.7041B21  $$checkpoint
##END=$$ End of RAMAN of trans-DCE
##TITLE= 1,1-dichloroethene
##JCAMP-DX= 5.01
##DATA TYPE= INFRARED SPECTRUM
##DATA CLASS= XYDATA
##BLOCK ID=5
##ORIGIN= Department of Chemistry, UWI, JAMAICA
##OWNER= public domain
##LONGDATE= 2012/02/18 12:32:26.0301 -0500 $$ export date from JSpecView
##SPECTROMETER/DATA SYSTEM= from scan
##$MODELS=
<Models>
<ModelData id="1DCE" type="MOL">
1,1-dichloroethylene
__Jmol-14_02171520543D 1   1.00000     0.00000     0
Jmol version 14.3.12_2015.02.11  2015-02-11 19:15 EXTRACT: ({0:5})
  6  5  0  0  0  0              1 V2000
   0.00000   0.00000   0.41101 C   0  0  0  0  0  0
   0.00000   0.00000   1.74967 C   0  0  0  0  0  0
   0.00000   0.93996   2.32528 H   0  0  0  0  0  0
   0.00000  -0.93996   2.32528 H   0  0  0  0  0  0
   0.00000   1.44639  -0.51808 Cl  0  0  0  0  0  0
   0.00000  -1.44639  -0.51808 Cl  0  0  0  0  0  0
  1  6  1  0  0  0
  1  5  1  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
M  END
</ModelData>
<ModelData id="i1" type="XYZVIB" baseModel="1DCE" vibrationScale=".5">
6
Model[1]: PATH=Calculation 1;Input;Convg=0.4887D-08;-V/T=2.0006;Energy=NaN;Range=M.O.s;E(RHF)=-995.823662291 A.U.;PATH=Calculation 1;Input
C       0.00000      0.00000      0.00000
C       0.00000      0.00000      1.33866
H       0.93996      0.00000      1.91427
H      -0.93996      0.00000      1.91427
Cl      1.44639      0.00000     -0.92909
Cl     -1.44639      0.00000     -0.92909
6
Model[2]: PATH=Calculation 1;Standard;Convg=0.4887D-08;-V/T=2.0006;Energy=-995.82367;Range=M.O.s;E(RHF)=-995.823662291 A.U.;PATH=Calculation 1;Standard
C       0.00000      0.00000      0.41101
C       0.00000      0.00000      1.74967
H       0.00000      0.93996      2.32528
H       0.00000     -0.93996      2.32528
Cl      0.00000      1.44639     -0.51808
Cl      0.00000     -1.44639     -0.51808
6
Model[3]: IRIntensity=0.1106 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=18.4273 AMU;ForceConstant=1.1552 mDyne/A;FreqValue=326.1875;Frequency=326.1875 cm^-1;FrequencyLabel=A1;PATH=Calculation 1;FrequenciesFrequencies
C       0.00000      0.00000      0.41101      0.00000      0.00000     -0.37000
C       0.00000      0.00000      1.74967      0.00000      0.00000     -0.39000
H       0.00000      0.93996      2.32528      0.00000      0.00000     -0.38000
H       0.00000     -0.93996      2.32528      0.00000      0.00000     -0.38000
Cl      0.00000      1.44639     -0.51808      0.00000      0.44000      0.14000
Cl      0.00000     -1.44639     -0.51808      0.00000     -0.44000      0.14000
6
Model[4]: IRIntensity=0.0003 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=3.6118 AMU;ForceConstant=0.4422 mDyne/A;FreqValue=455.8292;Frequency=455.8292 cm^-1;FrequencyLabel=B2;PATH=Calculation 1;FrequenciesFrequencies
C       0.00000      0.00000      0.41101      0.00000     -0.07000      0.00000
C       0.00000      0.00000      1.74967      0.00000      0.34000      0.00000
H       0.00000      0.93996      2.32528      0.00000      0.55000     -0.34000
H       0.00000     -0.93996      2.32528      0.00000      0.55000      0.34000
Cl      0.00000      1.44639     -0.51808      0.00000     -0.06000      0.12000
Cl      0.00000     -1.44639     -0.51808      0.00000     -0.06000     -0.12000
6
Model[5]: IRIntensity=2.8951 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=7.2233 AMU;ForceConstant=1.3108 mDyne/A;FreqValue=554.9693;Frequency=554.9693 cm^-1;FrequencyLabel=B1;PATH=Calculation 1;FrequenciesFrequencies
C       0.00000      0.00000      0.41101      0.70000      0.00000      0.00000
C       0.00000      0.00000      1.74967     -0.19000      0.00000      0.00000
H       0.00000      0.93996      2.32528     -0.48000      0.00000      0.00000
H       0.00000     -0.93996      2.32528     -0.48000      0.00000      0.00000
Cl      0.00000      1.44639     -0.51808     -0.07000      0.00000      0.00000
Cl      0.00000     -1.44639     -0.51808     -0.07000      0.00000      0.00000
6
Model[6]: IRIntensity=18.6624 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=9.0383 AMU;ForceConstant=2.3129 mDyne/A;FreqValue=659.0407;Frequency=659.0407 cm^-1;FrequencyLabel=A1;PATH=Calculation 1;FrequenciesFrequencies
C       0.00000      0.00000      0.41101      0.00000      0.00000      0.36001
C       0.00000      0.00000      1.74967      0.00000      0.00000      0.48000
H       0.00000      0.93996      2.32528      0.00000     -0.01000      0.51000
H       0.00000     -0.93996      2.32528      0.00000      0.01000      0.51000
Cl      0.00000      1.44639     -0.51808      0.00000      0.19000     -0.16000
Cl      0.00000     -1.44639     -0.51808      0.00000     -0.19000     -0.16000
6
Model[7]: IRIntensity=0.0000 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=1.0197 AMU;ForceConstant=0.4876 mDyne/A;FreqValue=900.8576;Frequency=900.8576 cm^-1;FrequencyLabel=A2;PATH=Calculation 1;FrequenciesFrequencies
C       0.00000      0.00000      0.41101      0.00000      0.00000      0.00000
C       0.00000      0.00000      1.74967      0.00000      0.00000      0.00000
H       0.00000      0.93996      2.32528      0.71000      0.00000      0.00000
H       0.00000     -0.93996      2.32528     -0.71000      0.00000      0.00000
Cl      0.00000      1.44639     -0.51808     -0.01000      0.00000      0.00000
Cl      0.00000     -1.44639     -0.51808      0.01000      0.00000      0.00000
6
Model[8]: IRIntensity=92.0040 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=3.0785 AMU;ForceConstant=1.6024 mDyne/A;FreqValue=939.9244;Frequency=939.9244 cm^-1;FrequencyLabel=B2;PATH=Calculation 1;FrequenciesFrequencies
C       0.00000      0.00000      0.41101      0.00000      0.37000      0.00000
C       0.00000      0.00000      1.74967      0.00000      0.09000      0.00000
H       0.00000      0.93996      2.32528      0.00000     -0.27001      0.59000
H       0.00000     -0.93996      2.32528      0.00000     -0.27001     -0.59000
Cl      0.00000      1.44639     -0.51808      0.00000     -0.07000      0.04000
Cl      0.00000     -1.44639     -0.51808      0.00000     -0.07000     -0.04000
6
Model[9]: IRIntensity=52.9028 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=1.3120 AMU;ForceConstant=1.0456 mDyne/A;FreqValue=1163.0605;Frequency=1163.0605 cm^-1;FrequencyLabel=B1;PATH=Calculation 1;FrequenciesFrequencies
C       0.00000      0.00000      0.41101     -0.04000      0.00000      0.00000
C       0.00000      0.00000      1.74967      0.16000      0.00000      0.00000
H       0.00000      0.93996      2.32528     -0.70000      0.00000      0.00000
H       0.00000     -0.93996      2.32528     -0.70000      0.00000      0.00000
Cl      0.00000      1.44639     -0.51808      0.00000      0.00000      0.00000
Cl      0.00000     -1.44639     -0.51808      0.00000      0.00000      0.00000
6
Model[10]: IRIntensity=85.0510 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=1.8092 AMU;ForceConstant=1.7212 mDyne/A;FreqValue=1270.7289;Frequency=1270.7289 cm^-1;FrequencyLabel=B2;PATH=Calculation 1;FrequenciesFrequencies
C       0.00000      0.00000      0.41101      0.00000      0.21000      0.00000
C       0.00000      0.00000      1.74967      0.00000     -0.16000      0.00000
H       0.00000      0.93996      2.32528      0.00000      0.23001     -0.64000
H       0.00000     -0.93996      2.32528      0.00000      0.23001      0.64000
Cl      0.00000      1.44639     -0.51808      0.00000     -0.02000      0.01000
Cl      0.00000     -1.44639     -0.51808      0.00000     -0.02000     -0.01000
6
Model[11]: IRIntensity=6.8266 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=1.4915 AMU;ForceConstant=2.1016 mDyne/A;FreqValue=1546.4604;Frequency=1546.4604 cm^-1;FrequencyLabel=A1;PATH=Calculation 1;FrequenciesFrequencies
C       0.00000      0.00000      0.41101      0.00000      0.00000      0.20001
C       0.00000      0.00000      1.74967      0.00000      0.00000     -0.06000
H       0.00000      0.93996      2.32528      0.00000      0.31000     -0.62000
H       0.00000     -0.93996      2.32528      0.00000     -0.31000     -0.62000
Cl      0.00000      1.44639     -0.51808      0.00000      0.01000     -0.01000
Cl      0.00000     -1.44639     -0.51808      0.00000     -0.01000     -0.01000
6
Model[12]: IRIntensity=47.1352 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=2.6981 AMU;ForceConstant=4.9710 mDyne/A;FreqValue=1768.3251;Frequency=1768.3251 cm^-1;FrequencyLabel=A1;PATH=Calculation 1;FrequenciesFrequencies
C       0.00000      0.00000      0.41101      0.00000      0.00000     -0.26000
C       0.00000      0.00000      1.74967      0.00000      0.00000      0.29000
H       0.00000      0.93996      2.32528      0.00000      0.49001     -0.43000
H       0.00000     -0.93996      2.32528      0.00000     -0.49001     -0.43000
Cl      0.00000      1.44639     -0.51808      0.00000     -0.01000      0.01000
Cl      0.00000     -1.44639     -0.51808      0.00000      0.01000      0.01000
6
Model[13]: IRIntensity=0.0670 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=1.0641 AMU;ForceConstant=6.0497 mDyne/A;FreqValue=3106.4325;Frequency=3106.4325 cm^-1;FrequencyLabel=A1;PATH=Calculation 1;FrequenciesFrequencies
C       0.00000      0.00000      0.41101      0.00000      0.00000      0.01000
C       0.00000      0.00000      1.74967      0.00000      0.00000     -0.07000
H       0.00000      0.93996      2.32528      0.00000      0.61000      0.36001
H       0.00000     -0.93996      2.32528      0.00000     -0.61000      0.36001
Cl      0.00000      1.44639     -0.51808      0.00000      0.00000      0.00000
Cl      0.00000     -1.44639     -0.51808      0.00000      0.00000      0.00000
6
Model[14]: IRIntensity=0.8160 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=1.1196 AMU;ForceConstant=6.6677 mDyne/A;FreqValue=3179.2916;Frequency=3179.2916 cm^-1;FrequencyLabel=B2;PATH=Calculation 1;FrequenciesFrequencies
C       0.00000      0.00000      0.41101      0.00000      0.00000      0.00000
C       0.00000      0.00000      1.74967      0.00000     -0.10000      0.00000
H       0.00000      0.93996      2.32528      0.00000      0.60001      0.37000
H       0.00000     -0.93996      2.32528      0.00000      0.60001     -0.37000
Cl      0.00000      1.44639     -0.51808      0.00000      0.00000      0.00000
Cl      0.00000     -1.44639     -0.51808      0.00000      0.00000      0.00000
</ModelData>
</Models>
##$PEAKS=
<Peaks type="IR" xUnitsExpected="1/cm"  >
<PeakData id="1" title="1 (B2 asym C-H stretch ~3180 cm-1)" peakShape="broad" model="i1.14" xMax="3195" xMin="3165"    />
<PeakData id="2" title="2 (A1 sym C-H stretch ~3110 cm-1)" peakShape="broad" model="i1.13" xMax="3125" xMin="3085"    />
<PeakData id="3" title="3 (A1 ~1770 cm-1)" peakShape="broad" model="i1.12" xMax="1785" xMin="1750"    />
<PeakData id="4" title="4 (A1 ~1550 cm-1)" peakShape="broad" model="i1.11" xMax="1560" xMin="1530"    />
<PeakData id="5" title="5 (B2 ~1270 cm-1)" peakShape="broad" model="i1.10" xMax="1290" xMin="1260"    />
<PeakData id="6" title="6 (B1 ~1160 cm-1)" peakShape="broad" model="i1.9" xMax="1180" xMin="1150"    />
<PeakData id="7" title="7 (B2 ~940 cm-1)" peakShape="broad" model="i1.7" xMax="955" xMin="925"    />
<PeakData id="9" title="9 (A1 ~660 cm-1)" peakShape="broad" model="i1.6" xMax="675" xMin="645"    />
<PeakData id="10" title="10 (B1 ~550 cm-1)" peakShape="broad" model="i1.5" xMax="570" xMin="540"    />
<PeakData id="11" title="11 (B2 ~455 cm-1)" peakShape="broad" model="i1.4" xMax="470" xMin="440"    />
<PeakData id="12" title="12 (A1 ~330 cm-1)" peakShape="broad" model="i1.3" xMax="340" xMin="310"    />
</Peaks>
##XUNITS= 1/CM
##YUNITS= TRANSMITTANCE
##XFACTOR= 1
##YFACTOR= 9.999000E-07
##FIRSTX= 3.377665E+03
##FIRSTY= 9.991514E-01
##LASTX= 1.261875E+02
##NPOINTS= 2000
##MINY= 10.000000E-05
##MAXY= 1
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126.1875I99991  $$checkpoint
##END= $$ end of 1,1-DCE IR
##TITLE=Raman of 1,1-dichloroethylene $$ Begin of the data block
##JCAMP-DX=5.00 $$ ACD/DocManager Library v 5.00
##DATA TYPE=RAMAN SPECTRUM
##DATA CLASS=XYDATA
##BLOCK ID=6
##DATE=19 Feb 2012 10:30:00
##ORIGIN= Department of Chemistry, UWI, Jamaica
##OWNER= public domain
##SPECTROMETER/DATA SYSTEM=from scan
##$MODELS=
<Models>
<ModelData id="1DCE" type="MOL">
1,1-dichloroethylene
__Jmol-14_02171520543D 1   1.00000     0.00000     0
Jmol version 14.3.12_2015.02.11  2015-02-11 19:15 EXTRACT: ({0:5})
  6  5  0  0  0  0              1 V2000
   0.00000   0.00000   0.41101 C   0  0  0  0  0  0
   0.00000   0.00000   1.74967 C   0  0  0  0  0  0
   0.00000   0.93996   2.32528 H   0  0  0  0  0  0
   0.00000  -0.93996   2.32528 H   0  0  0  0  0  0
   0.00000   1.44639  -0.51808 Cl  0  0  0  0  0  0
   0.00000  -1.44639  -0.51808 Cl  0  0  0  0  0  0
  1  6  1  0  0  0
  1  5  1  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
M  END
</ModelData>
<ModelData id="i2" type="XYZVIB" baseModel="1DCE" vibrationScale=".5">
6
Model[1]: PATH=Calculation 1;Input;Convg=0.4887D-08;-V/T=2.0006;Energy=NaN;Range=M.O.s;E(RHF)=-995.823662291 A.U.;PATH=Calculation 1;Input
C       0.00000      0.00000      0.00000
C       0.00000      0.00000      1.33866
H       0.93996      0.00000      1.91427
H      -0.93996      0.00000      1.91427
Cl      1.44639      0.00000     -0.92909
Cl     -1.44639      0.00000     -0.92909
6
Model[2]: PATH=Calculation 1;Standard;Convg=0.4887D-08;-V/T=2.0006;Energy=-995.82367;Range=M.O.s;E(RHF)=-995.823662291 A.U.;PATH=Calculation 1;Standard
C       0.00000      0.00000      0.41101
C       0.00000      0.00000      1.74967
H       0.00000      0.93996      2.32528
H       0.00000     -0.93996      2.32528
Cl      0.00000      1.44639     -0.51808
Cl      0.00000     -1.44639     -0.51808
6
Model[3]: IRIntensity=0.1106 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=18.4273 AMU;ForceConstant=1.1552 mDyne/A;FreqValue=326.1875;Frequency=326.1875 cm^-1;FrequencyLabel=A1;PATH=Calculation 1;FrequenciesFrequencies
C       0.00000      0.00000      0.41101      0.00000      0.00000     -0.37000
C       0.00000      0.00000      1.74967      0.00000      0.00000     -0.39000
H       0.00000      0.93996      2.32528      0.00000      0.00000     -0.38000
H       0.00000     -0.93996      2.32528      0.00000      0.00000     -0.38000
Cl      0.00000      1.44639     -0.51808      0.00000      0.44000      0.14000
Cl      0.00000     -1.44639     -0.51808      0.00000     -0.44000      0.14000
6
Model[4]: IRIntensity=0.0003 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=3.6118 AMU;ForceConstant=0.4422 mDyne/A;FreqValue=455.8292;Frequency=455.8292 cm^-1;FrequencyLabel=B2;PATH=Calculation 1;FrequenciesFrequencies
C       0.00000      0.00000      0.41101      0.00000     -0.07000      0.00000
C       0.00000      0.00000      1.74967      0.00000      0.34000      0.00000
H       0.00000      0.93996      2.32528      0.00000      0.55000     -0.34000
H       0.00000     -0.93996      2.32528      0.00000      0.55000      0.34000
Cl      0.00000      1.44639     -0.51808      0.00000     -0.06000      0.12000
Cl      0.00000     -1.44639     -0.51808      0.00000     -0.06000     -0.12000
6
Model[5]: IRIntensity=2.8951 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=7.2233 AMU;ForceConstant=1.3108 mDyne/A;FreqValue=554.9693;Frequency=554.9693 cm^-1;FrequencyLabel=B1;PATH=Calculation 1;FrequenciesFrequencies
C       0.00000      0.00000      0.41101      0.70000      0.00000      0.00000
C       0.00000      0.00000      1.74967     -0.19000      0.00000      0.00000
H       0.00000      0.93996      2.32528     -0.48000      0.00000      0.00000
H       0.00000     -0.93996      2.32528     -0.48000      0.00000      0.00000
Cl      0.00000      1.44639     -0.51808     -0.07000      0.00000      0.00000
Cl      0.00000     -1.44639     -0.51808     -0.07000      0.00000      0.00000
6
Model[6]: IRIntensity=18.6624 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=9.0383 AMU;ForceConstant=2.3129 mDyne/A;FreqValue=659.0407;Frequency=659.0407 cm^-1;FrequencyLabel=A1;PATH=Calculation 1;FrequenciesFrequencies
C       0.00000      0.00000      0.41101      0.00000      0.00000      0.36001
C       0.00000      0.00000      1.74967      0.00000      0.00000      0.48000
H       0.00000      0.93996      2.32528      0.00000     -0.01000      0.51000
H       0.00000     -0.93996      2.32528      0.00000      0.01000      0.51000
Cl      0.00000      1.44639     -0.51808      0.00000      0.19000     -0.16000
Cl      0.00000     -1.44639     -0.51808      0.00000     -0.19000     -0.16000
6
Model[7]: IRIntensity=0.0000 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=1.0197 AMU;ForceConstant=0.4876 mDyne/A;FreqValue=900.8576;Frequency=900.8576 cm^-1;FrequencyLabel=A2;PATH=Calculation 1;FrequenciesFrequencies
C       0.00000      0.00000      0.41101      0.00000      0.00000      0.00000
C       0.00000      0.00000      1.74967      0.00000      0.00000      0.00000
H       0.00000      0.93996      2.32528      0.71000      0.00000      0.00000
H       0.00000     -0.93996      2.32528     -0.71000      0.00000      0.00000
Cl      0.00000      1.44639     -0.51808     -0.01000      0.00000      0.00000
Cl      0.00000     -1.44639     -0.51808      0.01000      0.00000      0.00000
6
Model[8]: IRIntensity=92.0040 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=3.0785 AMU;ForceConstant=1.6024 mDyne/A;FreqValue=939.9244;Frequency=939.9244 cm^-1;FrequencyLabel=B2;PATH=Calculation 1;FrequenciesFrequencies
C       0.00000      0.00000      0.41101      0.00000      0.37000      0.00000
C       0.00000      0.00000      1.74967      0.00000      0.09000      0.00000
H       0.00000      0.93996      2.32528      0.00000     -0.27001      0.59000
H       0.00000     -0.93996      2.32528      0.00000     -0.27001     -0.59000
Cl      0.00000      1.44639     -0.51808      0.00000     -0.07000      0.04000
Cl      0.00000     -1.44639     -0.51808      0.00000     -0.07000     -0.04000
6
Model[9]: IRIntensity=52.9028 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=1.3120 AMU;ForceConstant=1.0456 mDyne/A;FreqValue=1163.0605;Frequency=1163.0605 cm^-1;FrequencyLabel=B1;PATH=Calculation 1;FrequenciesFrequencies
C       0.00000      0.00000      0.41101     -0.04000      0.00000      0.00000
C       0.00000      0.00000      1.74967      0.16000      0.00000      0.00000
H       0.00000      0.93996      2.32528     -0.70000      0.00000      0.00000
H       0.00000     -0.93996      2.32528     -0.70000      0.00000      0.00000
Cl      0.00000      1.44639     -0.51808      0.00000      0.00000      0.00000
Cl      0.00000     -1.44639     -0.51808      0.00000      0.00000      0.00000
6
Model[10]: IRIntensity=85.0510 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=1.8092 AMU;ForceConstant=1.7212 mDyne/A;FreqValue=1270.7289;Frequency=1270.7289 cm^-1;FrequencyLabel=B2;PATH=Calculation 1;FrequenciesFrequencies
C       0.00000      0.00000      0.41101      0.00000      0.21000      0.00000
C       0.00000      0.00000      1.74967      0.00000     -0.16000      0.00000
H       0.00000      0.93996      2.32528      0.00000      0.23001     -0.64000
H       0.00000     -0.93996      2.32528      0.00000      0.23001      0.64000
Cl      0.00000      1.44639     -0.51808      0.00000     -0.02000      0.01000
Cl      0.00000     -1.44639     -0.51808      0.00000     -0.02000     -0.01000
6
Model[11]: IRIntensity=6.8266 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=1.4915 AMU;ForceConstant=2.1016 mDyne/A;FreqValue=1546.4604;Frequency=1546.4604 cm^-1;FrequencyLabel=A1;PATH=Calculation 1;FrequenciesFrequencies
C       0.00000      0.00000      0.41101      0.00000      0.00000      0.20001
C       0.00000      0.00000      1.74967      0.00000      0.00000     -0.06000
H       0.00000      0.93996      2.32528      0.00000      0.31000     -0.62000
H       0.00000     -0.93996      2.32528      0.00000     -0.31000     -0.62000
Cl      0.00000      1.44639     -0.51808      0.00000      0.01000     -0.01000
Cl      0.00000     -1.44639     -0.51808      0.00000     -0.01000     -0.01000
6
Model[12]: IRIntensity=47.1352 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=2.6981 AMU;ForceConstant=4.9710 mDyne/A;FreqValue=1768.3251;Frequency=1768.3251 cm^-1;FrequencyLabel=A1;PATH=Calculation 1;FrequenciesFrequencies
C       0.00000      0.00000      0.41101      0.00000      0.00000     -0.26000
C       0.00000      0.00000      1.74967      0.00000      0.00000      0.29000
H       0.00000      0.93996      2.32528      0.00000      0.49001     -0.43000
H       0.00000     -0.93996      2.32528      0.00000     -0.49001     -0.43000
Cl      0.00000      1.44639     -0.51808      0.00000     -0.01000      0.01000
Cl      0.00000     -1.44639     -0.51808      0.00000      0.01000      0.01000
6
Model[13]: IRIntensity=0.0670 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=1.0641 AMU;ForceConstant=6.0497 mDyne/A;FreqValue=3106.4325;Frequency=3106.4325 cm^-1;FrequencyLabel=A1;PATH=Calculation 1;FrequenciesFrequencies
C       0.00000      0.00000      0.41101      0.00000      0.00000      0.01000
C       0.00000      0.00000      1.74967      0.00000      0.00000     -0.07000
H       0.00000      0.93996      2.32528      0.00000      0.61000      0.36001
H       0.00000     -0.93996      2.32528      0.00000     -0.61000      0.36001
Cl      0.00000      1.44639     -0.51808      0.00000      0.00000      0.00000
Cl      0.00000     -1.44639     -0.51808      0.00000      0.00000      0.00000
6
Model[14]: IRIntensity=0.8160 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=1.1196 AMU;ForceConstant=6.6677 mDyne/A;FreqValue=3179.2916;Frequency=3179.2916 cm^-1;FrequencyLabel=B2;PATH=Calculation 1;FrequenciesFrequencies
C       0.00000      0.00000      0.41101      0.00000      0.00000      0.00000
C       0.00000      0.00000      1.74967      0.00000     -0.10000      0.00000
H       0.00000      0.93996      2.32528      0.00000      0.60001      0.37000
H       0.00000     -0.93996      2.32528      0.00000      0.60001     -0.37000
Cl      0.00000      1.44639     -0.51808      0.00000      0.00000      0.00000
Cl      0.00000     -1.44639     -0.51808      0.00000      0.00000      0.00000
</ModelData>
</Models>
##$PEAKS=
<Peaks type="RAMAN" xUnitsExpected="1/cm"  >
<PeakData id="1" title="1 (B2 ~3180 cm-1)" peakShape="broad" model="i2.14" xMax="3195" xMin="3165"    />
<PeakData id="2" title="2 (A1 ~3110 cm-1)" peakShape="broad" model="i2.13" xMax="3125" xMin="3085"    />
<PeakData id="3" title="3 (A1 ~1770 cm-1)" peakShape="broad" model="i2.12" xMax="1785" xMin="1750"    />
<PeakData id="4" title="4 (A1 ~1550 cm-1)" peakShape="broad" model="i2.11" xMax="1560" xMin="1530"    />
<PeakData id="5" title="5 (B2 ~1270 cm-1)" peakShape="broad" model="i2.10" xMax="1290" xMin="1260"    />
<PeakData id="6" title="6 (B1 ~1160 cm-1)" peakShape="broad" model="i2.9" xMax="1180" xMin="1150"    />
<PeakData id="7" title="7 (B2 ~940 cm-1)" peakShape="broad" model="i2.8" xMax="955" xMin="925"    />
<PeakData id="8" title="8 (A2 ~900 cm-1)" peakShape="broad" model="i2.7" xMax="915" xMin="885"    />
<PeakData id="9" title="9 (A1 ~660 cm-1)" peakShape="broad" model="i2.6" xMax="675" xMin="645"    />
<PeakData id="10" title="10 (B1 ~555 cm-1)" peakShape="broad" model="i2.5" xMax="570" xMin="540"    />
<PeakData id="11" title="11 (B2 ~455 cm-1)" peakShape="broad" model="i2.4" xMax="470" xMin="440"    />
<PeakData id="12" title="12 (A1 ~330 cm-1)" peakShape="broad" model="i2.3" xMax="340" xMin="310"    />
</Peaks>
##XUNITS=1/CM
##YUNITS=RAMAN INTENSITY
##XFACTOR= 1
##YFACTOR= 1.084966E-06
##FIRSTX= 3.377665E+03
##FIRSTY= 1.382219E-02
##LASTX= 1.261875E+02
##NPOINTS= 2000
##MINY= 0
##MAXY= 1.084966
##XYDATA= (X++(Y..Y))
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126.1875F40  $$checkpoint
##END=$$ End of RAMAN of 1,1-DCE
##END= $$ end of file