##TITLE= 1,1,1-F3C-CH3 and  1,1,2-F2HC-CH2F
##JCAMP-DX=5.01
##DATA TYPE= LINK
##BLOCKS= 4
##TITLE= 1,1,1-F3C-CH3
##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 WebMO Gaussian simulation
##$MODELS=
<Models>
<ModelData id="I111" type="MOL">
1,1,1-H3C2F3
__Jmol-14_02241910263D 1   1.00000     0.00000     0
Jmol version 14.29.31  2019-01-29 15:30 EXTRACT: ({0:7})
  8  7  0  0  0  0            999 V2000
    0.0000    0.0000    1.4666 C   0  0  0  0  0  0
    0.0000    0.0000   -0.0328 C   0  0  2  0  0  0
    0.0000    1.2316   -0.5215 F   0  0  0  0  0  0
   -1.0666   -0.6158   -0.5215 F   0  0  0  0  0  0
    1.0666   -0.6158   -0.5215 F   0  0  0  0  0  0
    0.8835    0.5101    1.8258 H   0  0  0  0  0  0
   -0.8835    0.5101    1.8258 H   0  0  0  0  0  0
   -0.0000   -1.0202    1.8258 H   0  0  0  0  0  0
  1  8  1  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  2  5  1  0  0  0
  2  3  1  0  0  0
  4  2  1  0  0  0
  7  1  1  0  0  0
M  END
</ModelData>
<ModelData id="1" type="XYZVIB" baseModel="I111" vibrationScale=".5">
8
Model[1]: PATH=Calculation 2;Standard;Energy=-375.82037;Range=M.O.s;NFock==Conv=0.36D-09;E(RHF)=-375.820368975 A.U.;PATH=Calculation 2;Standard
C       0.00000      0.00000      1.46659
C       0.00000      0.00000     -0.03281
F       0.00000      1.23155     -0.52148
F      -1.06655     -0.61577     -0.52148
F       1.06655     -0.61577     -0.52148
H       0.88354      0.51011      1.82577
H      -0.88354      0.51011      1.82577
H      -0.00000     -1.02022      1.82577
8
Model[2]: FrequencyLabel=A2;ForceConstant=0.0392 mDyne/A;ReducedMass=1.0425 AMU;FreqValue=252.5564;Frequency=252.5564 cm^-1;Mode=1;PATH=Calculation 2;FrequenciesFrequencies;IRIntensity=0.0000 KM/Mole;PATH=Calculation 2;FrequenciesFrequencies
C       0.00000      0.00000      1.46659     -0.00000      0.00000      0.00000
C       0.00000      0.00000     -0.03281      0.00000     -0.00000     -0.00000
F       0.00000      1.23155     -0.52148      0.03000      0.00000      0.00000
F      -1.06655     -0.61577     -0.52148     -0.01000      0.02000      0.00000
F       1.06655     -0.61577     -0.52148     -0.01000     -0.02000     -0.00000
H       0.88354      0.51011      1.82577     -0.29000      0.50000      0.00000
H      -0.88354      0.51011      1.82577     -0.29000     -0.50000     -0.00000
H      -0.00000     -1.02022      1.82577      0.58000      0.00000      0.00000
8
Model[3]: FrequencyLabel=E;ForceConstant=0.3526 mDyne/A;ReducedMass=3.9015 AMU;FreqValue=391.6372;Frequency=391.6372 cm^-1;Mode=2;PATH=Calculation 2;FrequenciesFrequencies;IRIntensity=0.4499 KM/Mole;PATH=Calculation 2;FrequenciesFrequencies
C       0.00000      0.00000      1.46659     -0.05000      0.23001     -0.00000
C       0.00000      0.00000     -0.03281      0.02000     -0.08000      0.00000
F       0.00000      1.23155     -0.52148      0.03000      0.02000      0.25000
F      -1.06655     -0.61577     -0.52148      0.07000     -0.10000     -0.07000
F       1.06655     -0.61577     -0.52148     -0.06000     -0.08000     -0.17000
H       0.88354      0.51011      1.82577     -0.10000      0.42000     -0.13000
H      -0.88354      0.51011      1.82577     -0.08000      0.41000     -0.30001
H      -0.00000     -1.02022      1.82577     -0.10000      0.39000      0.43000
8
Model[4]: FrequencyLabel=E;ForceConstant=0.3526 mDyne/A;ReducedMass=3.9015 AMU;FreqValue=391.6372;Frequency=391.6372 cm^-1;Mode=3;PATH=Calculation 2;FrequenciesFrequencies;IRIntensity=0.4499 KM/Mole;PATH=Calculation 2;FrequenciesFrequencies
C       0.00000      0.00000      1.46659     -0.23001     -0.05000      0.00000
C       0.00000      0.00000     -0.03281      0.08000      0.02000      0.00000
F       0.00000      1.23155     -0.52148      0.13000     -0.00000     -0.06000
F      -1.06655     -0.61577     -0.52148      0.00000     -0.04000      0.24000
F       1.06655     -0.61577     -0.52148      0.03000      0.08000     -0.19000
H       0.88354      0.51011      1.82577     -0.39000     -0.08000      0.42000
H      -0.88354      0.51011      1.82577     -0.40000     -0.11000     -0.33001
H      -0.00000     -1.02022      1.82577     -0.42000     -0.09000     -0.10000
8
Model[5]: FrequencyLabel=E;ForceConstant=1.6012 mDyne/A;ReducedMass=7.9436 AMU;FreqValue=584.9119;Frequency=584.9119 cm^-1;Mode=4;PATH=Calculation 2;FrequenciesFrequencies;IRIntensity=2.6706 KM/Mole;PATH=Calculation 2;FrequenciesFrequencies
C       0.00000      0.00000      1.46659     -0.02000      0.05000      0.00000
C       0.00000      0.00000     -0.03281      0.10000     -0.22000      0.00000
F       0.00000      1.23155     -0.52148     -0.15001     -0.28000      0.06000
F      -1.06655     -0.61577     -0.52148     -0.20001      0.30001     -0.01000
F       1.06655     -0.61577     -0.52148      0.32000      0.05000     -0.06000
H       0.88354      0.51011      1.82577     -0.11000      0.24000     -0.05000
H      -0.88354      0.51011      1.82577     -0.09000      0.23001     -0.42000
H      -0.00000     -1.02022      1.82577     -0.11000      0.21000      0.47000
8
Model[6]: FrequencyLabel=E;ForceConstant=1.6012 mDyne/A;ReducedMass=7.9436 AMU;FreqValue=584.9119;Frequency=584.9119 cm^-1;Mode=5;PATH=Calculation 2;FrequenciesFrequencies;IRIntensity=2.6706 KM/Mole;PATH=Calculation 2;FrequenciesFrequencies
C       0.00000      0.00000      1.46659      0.05000      0.02000      0.00000
C       0.00000      0.00000     -0.03281     -0.22000     -0.10000      0.00000
F       0.00000      1.23155     -0.52148      0.33001     -0.13000      0.03000
F      -1.06655     -0.61577     -0.52148     -0.25000     -0.18001     -0.07000
F       1.06655     -0.61577     -0.52148     -0.01000      0.35000      0.04000
H       0.88354      0.51011      1.82577      0.21000      0.10000     -0.52000
H      -0.88354      0.51011      1.82577      0.22000      0.12000      0.30001
H      -0.00000     -1.02022      1.82577      0.24000      0.10000      0.22000
8
Model[7]: FrequencyLabel=A1;ForceConstant=1.5192 mDyne/A;ReducedMass=6.1751 AMU;FreqValue=646.1906;Frequency=646.1906 cm^-1;Mode=6;PATH=Calculation 2;FrequenciesFrequencies;IRIntensity=30.0885 KM/Mole;PATH=Calculation 2;FrequenciesFrequencies
C       0.00000      0.00000      1.46659      0.00000      0.00000      0.42000
C       0.00000      0.00000     -0.03281      0.00000      0.00000      0.18001
F       0.00000      1.23155     -0.52148     -0.00000     -0.17000     -0.15001
F      -1.06655     -0.61577     -0.52148      0.15001      0.09000     -0.15001
F       1.06655     -0.61577     -0.52148     -0.15001      0.09000     -0.15001
H       0.88354      0.51011      1.82577     -0.01000     -0.00000      0.46001
H      -0.88354      0.51011      1.82577      0.01000     -0.00000      0.46001
H      -0.00000     -1.02022      1.82577      0.00000      0.01000      0.46001
8
Model[8]: FrequencyLabel=A1;ForceConstant=3.7944 mDyne/A;ReducedMass=7.8068 AMU;FreqValue=908.2566;Frequency=908.2566 cm^-1;Mode=7;PATH=Calculation 2;FrequenciesFrequencies;IRIntensity=4.2633 KM/Mole;PATH=Calculation 2;FrequenciesFrequencies
C       0.00000      0.00000      1.46659     -0.00000      0.00000      0.36001
C       0.00000      0.00000     -0.03281     -0.00000      0.00000     -0.09000
F       0.00000      1.23155     -0.52148     -0.00000      0.30001     -0.08000
F      -1.06655     -0.61577     -0.52148     -0.26000     -0.15001     -0.08000
F       1.06655     -0.61577     -0.52148      0.26000     -0.15001     -0.08000
H       0.88354      0.51011      1.82577     -0.01000     -0.01000      0.43000
H      -0.88354      0.51011      1.82577      0.01000     -0.01000      0.43000
H      -0.00000     -1.02022      1.82577     -0.00000      0.02000      0.43000
8
Model[9]: FrequencyLabel=E;ForceConstant=1.2140 mDyne/A;ReducedMass=1.7187 AMU;FreqValue=1094.9468;Frequency=1094.9468 cm^-1;Mode=8;PATH=Calculation 2;FrequenciesFrequencies;IRIntensity=47.1853 KM/Mole;PATH=Calculation 2;FrequenciesFrequencies
C       0.00000      0.00000      1.46659     -0.12000      0.11000     -0.00000
C       0.00000      0.00000     -0.03281     -0.07000      0.07000     -0.00000
F       0.00000      1.23155     -0.52148      0.00000     -0.06000      0.04000
F      -1.06655     -0.61577     -0.52148      0.02000      0.01000      0.02000
F       1.06655     -0.61577     -0.52148      0.08000     -0.04000     -0.06000
H       0.88354      0.51011      1.82577      0.15001     -0.20001     -0.21000
H      -0.88354      0.51011      1.82577      0.06000     -0.10000      0.73000
H      -0.00000     -1.02022      1.82577      0.18001     -0.07000     -0.51000
8
Model[10]: FrequencyLabel=E;ForceConstant=1.2140 mDyne/A;ReducedMass=1.7187 AMU;FreqValue=1094.9468;Frequency=1094.9468 cm^-1;Mode=9;PATH=Calculation 2;FrequenciesFrequencies;IRIntensity=47.1853 KM/Mole;PATH=Calculation 2;FrequenciesFrequencies
C       0.00000      0.00000      1.46659      0.11000      0.12000     -0.00000
C       0.00000      0.00000     -0.03281      0.07000      0.07000     -0.00000
F       0.00000      1.23155     -0.52148     -0.00000     -0.07000      0.04000
F      -1.06655     -0.61577     -0.52148     -0.08000     -0.04000     -0.06000
F       1.06655     -0.61577     -0.52148     -0.02000      0.01000      0.01000
H       0.88354      0.51011      1.82577     -0.05000     -0.11000      0.71000
H      -0.88354      0.51011      1.82577     -0.14000     -0.20001     -0.17000
H      -0.00000     -1.02022      1.82577     -0.17000     -0.08000     -0.54000
8
Model[11]: FrequencyLabel=E;ForceConstant=5.6127 mDyne/A;ReducedMass=4.7614 AMU;FreqValue=1414.4715;Frequency=1414.4715 cm^-1;Mode=10;PATH=Calculation 2;FrequenciesFrequencies;IRIntensity=281.1914 KM/Mole;PATH=Calculation 2;FrequenciesFrequencies
C       0.00000      0.00000      1.46659     -0.11000     -0.13000     -0.00000
C       0.00000      0.00000     -0.03281      0.33001      0.39000      0.00000
F       0.00000      1.23155     -0.52148     -0.02000     -0.11000      0.03000
F      -1.06655     -0.61577     -0.52148     -0.11000     -0.07000     -0.04000
F       1.06655     -0.61577     -0.52148     -0.04000     -0.02000      0.01000
H       0.88354      0.51011      1.82577     -0.06000      0.16000     -0.44000
H      -0.88354      0.51011      1.82577      0.24000      0.41000      0.08000
H      -0.00000     -1.02022      1.82577      0.31000      0.02000      0.36001
8
Model[12]: FrequencyLabel=E;ForceConstant=5.6127 mDyne/A;ReducedMass=4.7614 AMU;FreqValue=1414.4715;Frequency=1414.4715 cm^-1;Mode=11;PATH=Calculation 2;FrequenciesFrequencies;IRIntensity=281.1914 KM/Mole;PATH=Calculation 2;FrequenciesFrequencies
C       0.00000      0.00000      1.46659     -0.13000      0.11000      0.00000
C       0.00000      0.00000     -0.03281      0.39000     -0.33001     -0.00000
F       0.00000      1.23155     -0.52148     -0.02000      0.09000     -0.03000
F      -1.06655     -0.61577     -0.52148     -0.06000      0.00000     -0.01000
F       1.06655     -0.61577     -0.52148     -0.12000      0.07000      0.04000
H       0.88354      0.51011      1.82577      0.24000     -0.39000     -0.16000
H      -0.88354      0.51011      1.82577     -0.02000     -0.08000      0.46001
H      -0.00000     -1.02022      1.82577      0.37000     -0.02000     -0.30001
8
Model[13]: FrequencyLabel=A1;ForceConstant=4.0551 mDyne/A;ReducedMass=3.3667 AMU;FreqValue=1429.7878;Frequency=1429.7878 cm^-1;Mode=12;PATH=Calculation 2;FrequenciesFrequencies;IRIntensity=178.6395 KM/Mole;PATH=Calculation 2;FrequenciesFrequencies
C       0.00000      0.00000      1.46659     -0.00000      0.00000     -0.03000
C       0.00000      0.00000     -0.03281     -0.00000     -0.00000      0.43000
F       0.00000      1.23155     -0.52148      0.00000      0.06000     -0.06000
F      -1.06655     -0.61577     -0.52148     -0.05000     -0.03000     -0.06000
F       1.06655     -0.61577     -0.52148      0.05000     -0.03000     -0.06000
H       0.88354      0.51011      1.82577      0.13000      0.07000     -0.49001
H      -0.88354      0.51011      1.82577     -0.13000      0.07000     -0.49001
H      -0.00000     -1.02022      1.82577      0.00000     -0.15001     -0.49001
8
Model[14]: FrequencyLabel=A1;ForceConstant=2.4801 mDyne/A;ReducedMass=1.6419 AMU;FreqValue=1601.1614;Frequency=1601.1614 cm^-1;Mode=13;PATH=Calculation 2;FrequenciesFrequencies;IRIntensity=94.1615 KM/Mole;PATH=Calculation 2;FrequenciesFrequencies
C       0.00000      0.00000      1.46659      0.00000     -0.00000      0.19000
C       0.00000      0.00000     -0.03281      0.00000     -0.00000     -0.14000
F       0.00000      1.23155     -0.52148     -0.00000     -0.01000      0.01000
F      -1.06655     -0.61577     -0.52148      0.01000      0.01000      0.01000
F       1.06655     -0.61577     -0.52148     -0.01000      0.01000      0.01000
H       0.88354      0.51011      1.82577      0.22000      0.12000     -0.50000
H      -0.88354      0.51011      1.82577     -0.22000      0.12000     -0.50000
H      -0.00000     -1.02022      1.82577     -0.00000     -0.25000     -0.50000
8
Model[15]: FrequencyLabel=E;ForceConstant=1.6565 mDyne/A;ReducedMass=1.0616 AMU;FreqValue=1627.3615;Frequency=1627.3615 cm^-1;Mode=14;PATH=Calculation 2;FrequenciesFrequencies;IRIntensity=0.1870 KM/Mole;PATH=Calculation 2;FrequenciesFrequencies
C       0.00000      0.00000      1.46659     -0.04000     -0.02000     -0.00000
C       0.00000      0.00000     -0.03281     -0.05000     -0.02000      0.00000
F       0.00000      1.23155     -0.52148      0.00000      0.00000     -0.00000
F      -1.06655     -0.61577     -0.52148      0.01000      0.00000      0.00000
F       1.06655     -0.61577     -0.52148      0.01000     -0.00000     -0.00000
H       0.88354      0.51011      1.82577     -0.10000     -0.16000      0.37000
H      -0.88354      0.51011      1.82577      0.19000      0.54000     -0.22000
H      -0.00000     -1.02022      1.82577      0.65000     -0.07000     -0.15001
8
Model[16]: FrequencyLabel=E;ForceConstant=1.6565 mDyne/A;ReducedMass=1.0616 AMU;FreqValue=1627.3615;Frequency=1627.3615 cm^-1;Mode=15;PATH=Calculation 2;FrequenciesFrequencies;IRIntensity=0.1870 KM/Mole;PATH=Calculation 2;FrequenciesFrequencies
C       0.00000      0.00000      1.46659      0.02000     -0.04000     -0.00000
C       0.00000      0.00000     -0.03281      0.02000     -0.05000      0.00000
F       0.00000      1.23155     -0.52148     -0.00000      0.01000     -0.00000
F      -1.06655     -0.61577     -0.52148     -0.00000      0.00000      0.00000
F       1.06655     -0.61577     -0.52148     -0.00000      0.01000      0.00000
H       0.88354      0.51011      1.82577     -0.37000      0.60001      0.05000
H      -0.88354      0.51011      1.82577      0.33001      0.30001      0.30001
H      -0.00000     -1.02022      1.82577     -0.28000     -0.15001     -0.34000
8
Model[17]: FrequencyLabel=A1;ForceConstant=6.4295 mDyne/A;ReducedMass=1.0362 AMU;FreqValue=3245.2625;Frequency=3245.2625 cm^-1;Mode=16;PATH=Calculation 2;FrequenciesFrequencies;IRIntensity=2.2306 KM/Mole;PATH=Calculation 2;FrequenciesFrequencies
C       0.00000      0.00000      1.46659     -0.00000     -0.00000      0.05000
C       0.00000      0.00000     -0.03281     -0.00000      0.00000     -0.00000
F       0.00000      1.23155     -0.52148      0.00000     -0.00000      0.00000
F      -1.06655     -0.61577     -0.52148      0.00000      0.00000      0.00000
F       1.06655     -0.61577     -0.52148     -0.00000      0.00000      0.00000
H       0.88354      0.51011      1.82577     -0.47000     -0.27001     -0.19000
H      -0.88354      0.51011      1.82577      0.47000     -0.27001     -0.19000
H      -0.00000     -1.02022      1.82577     -0.00000      0.55000     -0.19000
8
Model[18]: FrequencyLabel=E;ForceConstant=7.2211 mDyne/A;ReducedMass=1.1057 AMU;FreqValue=3329.3434;Frequency=3329.3434 cm^-1;Mode=17;PATH=Calculation 2;FrequenciesFrequencies;IRIntensity=11.1127 KM/Mole;PATH=Calculation 2;FrequenciesFrequencies
C       0.00000      0.00000      1.46659     -0.09000     -0.02000     -0.00000
C       0.00000      0.00000     -0.03281     -0.00000     -0.00000     -0.00000
F       0.00000      1.23155     -0.52148      0.00000      0.00000     -0.00000
F      -1.06655     -0.61577     -0.52148      0.00000      0.00000      0.00000
F       1.06655     -0.61577     -0.52148      0.00000     -0.00000     -0.00000
H       0.88354      0.51011      1.82577      0.63000      0.37000      0.26000
H      -0.88354      0.51011      1.82577      0.49001     -0.29000     -0.20001
H      -0.00000     -1.02022      1.82577     -0.01000      0.16000     -0.06000
8
Model[19]: FrequencyLabel=E;ForceConstant=7.2211 mDyne/A;ReducedMass=1.1057 AMU;FreqValue=3329.3434;Frequency=3329.3434 cm^-1;Mode=18;PATH=Calculation 2;FrequenciesFrequencies;IRIntensity=11.1127 KM/Mole;PATH=Calculation 2;FrequenciesFrequencies
C       0.00000      0.00000      1.46659      0.02000     -0.09000     -0.00000
C       0.00000      0.00000     -0.03281      0.00000     -0.00000      0.00000
F       0.00000      1.23155     -0.52148     -0.00000      0.00000     -0.00000
F      -1.06655     -0.61577     -0.52148      0.00000      0.00000      0.00000
F       1.06655     -0.61577     -0.52148     -0.00000      0.00000      0.00000
H       0.88354      0.51011      1.82577      0.21000      0.11000      0.09000
H      -0.88354      0.51011      1.82577     -0.45000      0.25000      0.18001
H      -0.00000     -1.02022      1.82577      0.00000      0.75000     -0.27001
</ModelData>
</Models>
##$PEAKS=
<Peaks type="IR" xUnitsExpected="1/cm"  >
<PeakData id="1" title="1- (~3330 cm-1)" peakShape="broad" model="1.18" xMax="3350" xMin="3310"    />
<PeakData id="2" title="2- (~3245 cm-1)" peakShape="broad" model="1.17" xMax="3260" xMin="3230"    />
<PeakData id="3" title="3- (~1600 cm-1)" peakShape="broad" model="1.14" xMax="1620" xMin="1580"    />
<PeakData id="4" title="4- (~1430 cm-1)" peakShape="broad" model="1.13" xMax="1450" xMin="1420"    />
<PeakData id="5" title="5- (~1415 cm-1)" peakShape="broad" model="1.11" xMax="1420" xMin="1400"    />
<PeakData id="6" title="6- (~1095 cm-1)" peakShape="broad" model="1.9" xMax="1110" xMin="1080"    />
<PeakData id="7" title="7- (~910 cm-1)" peakShape="broad" model="1.8" xMax="930" xMin="890"    />
<PeakData id="8" title="8- (~645 cm-1)" peakShape="broad" model="1.7" xMax="660" xMin="630"    />
<PeakData id="9" title="9- (~585 cm-1)" peakShape="broad" model="1.5" xMax="600" xMin="570"    />
<PeakData id="10" title="10-(~390 cm-1)" peakShape="broad" model="1.3" xMax="410" xMin="370"    />
</Peaks>
##XUNITS= 1/CM
##YUNITS= TRANSMITTANCE
##XFACTOR= 1
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##END= $$ end of 1,1,1-F3C-CH3
##TITLE=Raman of 1,1,1-F3C-CH3 $$ Begin of the data block
##JCAMP-DX=5.00 $$ 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 WebMO Gaussian simulation
##$MODELS=
<Models>
<ModelData id="R111" type="MOL">
1,1,1-H3C2F3
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Jmol version 14.29.31  2019-01-29 15:30 EXTRACT: ({0:7})
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    0.0000    0.0000   -0.0328 C   0  0  2  0  0  0
    0.0000    1.2316   -0.5215 F   0  0  0  0  0  0
   -1.0666   -0.6158   -0.5215 F   0  0  0  0  0  0
    1.0666   -0.6158   -0.5215 F   0  0  0  0  0  0
    0.8835    0.5101    1.8258 H   0  0  0  0  0  0
   -0.8835    0.5101    1.8258 H   0  0  0  0  0  0
   -0.0000   -1.0202    1.8258 H   0  0  0  0  0  0
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M  END
</ModelData>
<ModelData id="2" type="XYZVIB" baseModel="R111" vibrationScale=".5">
8
Model[1]: PATH=Calculation 2;Standard;Energy=-375.82037;Range=M.O.s;NFock==Conv=0.36D-09;E(RHF)=-375.820368975 A.U.;PATH=Calculation 2;Standard
C       0.00000      0.00000      1.46659
C       0.00000      0.00000     -0.03281
F       0.00000      1.23155     -0.52148
F      -1.06655     -0.61577     -0.52148
F       1.06655     -0.61577     -0.52148
H       0.88354      0.51011      1.82577
H      -0.88354      0.51011      1.82577
H      -0.00000     -1.02022      1.82577
8
Model[2]: FrequencyLabel=A2;ForceConstant=0.0392 mDyne/A;ReducedMass=1.0425 AMU;FreqValue=252.5564;Frequency=252.5564 cm^-1;Mode=1;PATH=Calculation 2;FrequenciesFrequencies;IRIntensity=0.0000 KM/Mole;PATH=Calculation 2;FrequenciesFrequencies
C       0.00000      0.00000      1.46659     -0.00000      0.00000      0.00000
C       0.00000      0.00000     -0.03281      0.00000     -0.00000     -0.00000
F       0.00000      1.23155     -0.52148      0.03000      0.00000      0.00000
F      -1.06655     -0.61577     -0.52148     -0.01000      0.02000      0.00000
F       1.06655     -0.61577     -0.52148     -0.01000     -0.02000     -0.00000
H       0.88354      0.51011      1.82577     -0.29000      0.50000      0.00000
H      -0.88354      0.51011      1.82577     -0.29000     -0.50000     -0.00000
H      -0.00000     -1.02022      1.82577      0.58000      0.00000      0.00000
8
Model[3]: FrequencyLabel=E;ForceConstant=0.3526 mDyne/A;ReducedMass=3.9015 AMU;FreqValue=391.6372;Frequency=391.6372 cm^-1;Mode=2;PATH=Calculation 2;FrequenciesFrequencies;IRIntensity=0.4499 KM/Mole;PATH=Calculation 2;FrequenciesFrequencies
C       0.00000      0.00000      1.46659     -0.05000      0.23001     -0.00000
C       0.00000      0.00000     -0.03281      0.02000     -0.08000      0.00000
F       0.00000      1.23155     -0.52148      0.03000      0.02000      0.25000
F      -1.06655     -0.61577     -0.52148      0.07000     -0.10000     -0.07000
F       1.06655     -0.61577     -0.52148     -0.06000     -0.08000     -0.17000
H       0.88354      0.51011      1.82577     -0.10000      0.42000     -0.13000
H      -0.88354      0.51011      1.82577     -0.08000      0.41000     -0.30001
H      -0.00000     -1.02022      1.82577     -0.10000      0.39000      0.43000
8
Model[4]: FrequencyLabel=E;ForceConstant=0.3526 mDyne/A;ReducedMass=3.9015 AMU;FreqValue=391.6372;Frequency=391.6372 cm^-1;Mode=3;PATH=Calculation 2;FrequenciesFrequencies;IRIntensity=0.4499 KM/Mole;PATH=Calculation 2;FrequenciesFrequencies
C       0.00000      0.00000      1.46659     -0.23001     -0.05000      0.00000
C       0.00000      0.00000     -0.03281      0.08000      0.02000      0.00000
F       0.00000      1.23155     -0.52148      0.13000     -0.00000     -0.06000
F      -1.06655     -0.61577     -0.52148      0.00000     -0.04000      0.24000
F       1.06655     -0.61577     -0.52148      0.03000      0.08000     -0.19000
H       0.88354      0.51011      1.82577     -0.39000     -0.08000      0.42000
H      -0.88354      0.51011      1.82577     -0.40000     -0.11000     -0.33001
H      -0.00000     -1.02022      1.82577     -0.42000     -0.09000     -0.10000
8
Model[5]: FrequencyLabel=E;ForceConstant=1.6012 mDyne/A;ReducedMass=7.9436 AMU;FreqValue=584.9119;Frequency=584.9119 cm^-1;Mode=4;PATH=Calculation 2;FrequenciesFrequencies;IRIntensity=2.6706 KM/Mole;PATH=Calculation 2;FrequenciesFrequencies
C       0.00000      0.00000      1.46659     -0.02000      0.05000      0.00000
C       0.00000      0.00000     -0.03281      0.10000     -0.22000      0.00000
F       0.00000      1.23155     -0.52148     -0.15001     -0.28000      0.06000
F      -1.06655     -0.61577     -0.52148     -0.20001      0.30001     -0.01000
F       1.06655     -0.61577     -0.52148      0.32000      0.05000     -0.06000
H       0.88354      0.51011      1.82577     -0.11000      0.24000     -0.05000
H      -0.88354      0.51011      1.82577     -0.09000      0.23001     -0.42000
H      -0.00000     -1.02022      1.82577     -0.11000      0.21000      0.47000
8
Model[6]: FrequencyLabel=E;ForceConstant=1.6012 mDyne/A;ReducedMass=7.9436 AMU;FreqValue=584.9119;Frequency=584.9119 cm^-1;Mode=5;PATH=Calculation 2;FrequenciesFrequencies;IRIntensity=2.6706 KM/Mole;PATH=Calculation 2;FrequenciesFrequencies
C       0.00000      0.00000      1.46659      0.05000      0.02000      0.00000
C       0.00000      0.00000     -0.03281     -0.22000     -0.10000      0.00000
F       0.00000      1.23155     -0.52148      0.33001     -0.13000      0.03000
F      -1.06655     -0.61577     -0.52148     -0.25000     -0.18001     -0.07000
F       1.06655     -0.61577     -0.52148     -0.01000      0.35000      0.04000
H       0.88354      0.51011      1.82577      0.21000      0.10000     -0.52000
H      -0.88354      0.51011      1.82577      0.22000      0.12000      0.30001
H      -0.00000     -1.02022      1.82577      0.24000      0.10000      0.22000
8
Model[7]: FrequencyLabel=A1;ForceConstant=1.5192 mDyne/A;ReducedMass=6.1751 AMU;FreqValue=646.1906;Frequency=646.1906 cm^-1;Mode=6;PATH=Calculation 2;FrequenciesFrequencies;IRIntensity=30.0885 KM/Mole;PATH=Calculation 2;FrequenciesFrequencies
C       0.00000      0.00000      1.46659      0.00000      0.00000      0.42000
C       0.00000      0.00000     -0.03281      0.00000      0.00000      0.18001
F       0.00000      1.23155     -0.52148     -0.00000     -0.17000     -0.15001
F      -1.06655     -0.61577     -0.52148      0.15001      0.09000     -0.15001
F       1.06655     -0.61577     -0.52148     -0.15001      0.09000     -0.15001
H       0.88354      0.51011      1.82577     -0.01000     -0.00000      0.46001
H      -0.88354      0.51011      1.82577      0.01000     -0.00000      0.46001
H      -0.00000     -1.02022      1.82577      0.00000      0.01000      0.46001
8
Model[8]: FrequencyLabel=A1;ForceConstant=3.7944 mDyne/A;ReducedMass=7.8068 AMU;FreqValue=908.2566;Frequency=908.2566 cm^-1;Mode=7;PATH=Calculation 2;FrequenciesFrequencies;IRIntensity=4.2633 KM/Mole;PATH=Calculation 2;FrequenciesFrequencies
C       0.00000      0.00000      1.46659     -0.00000      0.00000      0.36001
C       0.00000      0.00000     -0.03281     -0.00000      0.00000     -0.09000
F       0.00000      1.23155     -0.52148     -0.00000      0.30001     -0.08000
F      -1.06655     -0.61577     -0.52148     -0.26000     -0.15001     -0.08000
F       1.06655     -0.61577     -0.52148      0.26000     -0.15001     -0.08000
H       0.88354      0.51011      1.82577     -0.01000     -0.01000      0.43000
H      -0.88354      0.51011      1.82577      0.01000     -0.01000      0.43000
H      -0.00000     -1.02022      1.82577     -0.00000      0.02000      0.43000
8
Model[9]: FrequencyLabel=E;ForceConstant=1.2140 mDyne/A;ReducedMass=1.7187 AMU;FreqValue=1094.9468;Frequency=1094.9468 cm^-1;Mode=8;PATH=Calculation 2;FrequenciesFrequencies;IRIntensity=47.1853 KM/Mole;PATH=Calculation 2;FrequenciesFrequencies
C       0.00000      0.00000      1.46659     -0.12000      0.11000     -0.00000
C       0.00000      0.00000     -0.03281     -0.07000      0.07000     -0.00000
F       0.00000      1.23155     -0.52148      0.00000     -0.06000      0.04000
F      -1.06655     -0.61577     -0.52148      0.02000      0.01000      0.02000
F       1.06655     -0.61577     -0.52148      0.08000     -0.04000     -0.06000
H       0.88354      0.51011      1.82577      0.15001     -0.20001     -0.21000
H      -0.88354      0.51011      1.82577      0.06000     -0.10000      0.73000
H      -0.00000     -1.02022      1.82577      0.18001     -0.07000     -0.51000
8
Model[10]: FrequencyLabel=E;ForceConstant=1.2140 mDyne/A;ReducedMass=1.7187 AMU;FreqValue=1094.9468;Frequency=1094.9468 cm^-1;Mode=9;PATH=Calculation 2;FrequenciesFrequencies;IRIntensity=47.1853 KM/Mole;PATH=Calculation 2;FrequenciesFrequencies
C       0.00000      0.00000      1.46659      0.11000      0.12000     -0.00000
C       0.00000      0.00000     -0.03281      0.07000      0.07000     -0.00000
F       0.00000      1.23155     -0.52148     -0.00000     -0.07000      0.04000
F      -1.06655     -0.61577     -0.52148     -0.08000     -0.04000     -0.06000
F       1.06655     -0.61577     -0.52148     -0.02000      0.01000      0.01000
H       0.88354      0.51011      1.82577     -0.05000     -0.11000      0.71000
H      -0.88354      0.51011      1.82577     -0.14000     -0.20001     -0.17000
H      -0.00000     -1.02022      1.82577     -0.17000     -0.08000     -0.54000
8
Model[11]: FrequencyLabel=E;ForceConstant=5.6127 mDyne/A;ReducedMass=4.7614 AMU;FreqValue=1414.4715;Frequency=1414.4715 cm^-1;Mode=10;PATH=Calculation 2;FrequenciesFrequencies;IRIntensity=281.1914 KM/Mole;PATH=Calculation 2;FrequenciesFrequencies
C       0.00000      0.00000      1.46659     -0.11000     -0.13000     -0.00000
C       0.00000      0.00000     -0.03281      0.33001      0.39000      0.00000
F       0.00000      1.23155     -0.52148     -0.02000     -0.11000      0.03000
F      -1.06655     -0.61577     -0.52148     -0.11000     -0.07000     -0.04000
F       1.06655     -0.61577     -0.52148     -0.04000     -0.02000      0.01000
H       0.88354      0.51011      1.82577     -0.06000      0.16000     -0.44000
H      -0.88354      0.51011      1.82577      0.24000      0.41000      0.08000
H      -0.00000     -1.02022      1.82577      0.31000      0.02000      0.36001
8
Model[12]: FrequencyLabel=E;ForceConstant=5.6127 mDyne/A;ReducedMass=4.7614 AMU;FreqValue=1414.4715;Frequency=1414.4715 cm^-1;Mode=11;PATH=Calculation 2;FrequenciesFrequencies;IRIntensity=281.1914 KM/Mole;PATH=Calculation 2;FrequenciesFrequencies
C       0.00000      0.00000      1.46659     -0.13000      0.11000      0.00000
C       0.00000      0.00000     -0.03281      0.39000     -0.33001     -0.00000
F       0.00000      1.23155     -0.52148     -0.02000      0.09000     -0.03000
F      -1.06655     -0.61577     -0.52148     -0.06000      0.00000     -0.01000
F       1.06655     -0.61577     -0.52148     -0.12000      0.07000      0.04000
H       0.88354      0.51011      1.82577      0.24000     -0.39000     -0.16000
H      -0.88354      0.51011      1.82577     -0.02000     -0.08000      0.46001
H      -0.00000     -1.02022      1.82577      0.37000     -0.02000     -0.30001
8
Model[13]: FrequencyLabel=A1;ForceConstant=4.0551 mDyne/A;ReducedMass=3.3667 AMU;FreqValue=1429.7878;Frequency=1429.7878 cm^-1;Mode=12;PATH=Calculation 2;FrequenciesFrequencies;IRIntensity=178.6395 KM/Mole;PATH=Calculation 2;FrequenciesFrequencies
C       0.00000      0.00000      1.46659     -0.00000      0.00000     -0.03000
C       0.00000      0.00000     -0.03281     -0.00000     -0.00000      0.43000
F       0.00000      1.23155     -0.52148      0.00000      0.06000     -0.06000
F      -1.06655     -0.61577     -0.52148     -0.05000     -0.03000     -0.06000
F       1.06655     -0.61577     -0.52148      0.05000     -0.03000     -0.06000
H       0.88354      0.51011      1.82577      0.13000      0.07000     -0.49001
H      -0.88354      0.51011      1.82577     -0.13000      0.07000     -0.49001
H      -0.00000     -1.02022      1.82577      0.00000     -0.15001     -0.49001
8
Model[14]: FrequencyLabel=A1;ForceConstant=2.4801 mDyne/A;ReducedMass=1.6419 AMU;FreqValue=1601.1614;Frequency=1601.1614 cm^-1;Mode=13;PATH=Calculation 2;FrequenciesFrequencies;IRIntensity=94.1615 KM/Mole;PATH=Calculation 2;FrequenciesFrequencies
C       0.00000      0.00000      1.46659      0.00000     -0.00000      0.19000
C       0.00000      0.00000     -0.03281      0.00000     -0.00000     -0.14000
F       0.00000      1.23155     -0.52148     -0.00000     -0.01000      0.01000
F      -1.06655     -0.61577     -0.52148      0.01000      0.01000      0.01000
F       1.06655     -0.61577     -0.52148     -0.01000      0.01000      0.01000
H       0.88354      0.51011      1.82577      0.22000      0.12000     -0.50000
H      -0.88354      0.51011      1.82577     -0.22000      0.12000     -0.50000
H      -0.00000     -1.02022      1.82577     -0.00000     -0.25000     -0.50000
8
Model[15]: FrequencyLabel=E;ForceConstant=1.6565 mDyne/A;ReducedMass=1.0616 AMU;FreqValue=1627.3615;Frequency=1627.3615 cm^-1;Mode=14;PATH=Calculation 2;FrequenciesFrequencies;IRIntensity=0.1870 KM/Mole;PATH=Calculation 2;FrequenciesFrequencies
C       0.00000      0.00000      1.46659     -0.04000     -0.02000     -0.00000
C       0.00000      0.00000     -0.03281     -0.05000     -0.02000      0.00000
F       0.00000      1.23155     -0.52148      0.00000      0.00000     -0.00000
F      -1.06655     -0.61577     -0.52148      0.01000      0.00000      0.00000
F       1.06655     -0.61577     -0.52148      0.01000     -0.00000     -0.00000
H       0.88354      0.51011      1.82577     -0.10000     -0.16000      0.37000
H      -0.88354      0.51011      1.82577      0.19000      0.54000     -0.22000
H      -0.00000     -1.02022      1.82577      0.65000     -0.07000     -0.15001
8
Model[16]: FrequencyLabel=E;ForceConstant=1.6565 mDyne/A;ReducedMass=1.0616 AMU;FreqValue=1627.3615;Frequency=1627.3615 cm^-1;Mode=15;PATH=Calculation 2;FrequenciesFrequencies;IRIntensity=0.1870 KM/Mole;PATH=Calculation 2;FrequenciesFrequencies
C       0.00000      0.00000      1.46659      0.02000     -0.04000     -0.00000
C       0.00000      0.00000     -0.03281      0.02000     -0.05000      0.00000
F       0.00000      1.23155     -0.52148     -0.00000      0.01000     -0.00000
F      -1.06655     -0.61577     -0.52148     -0.00000      0.00000      0.00000
F       1.06655     -0.61577     -0.52148     -0.00000      0.01000      0.00000
H       0.88354      0.51011      1.82577     -0.37000      0.60001      0.05000
H      -0.88354      0.51011      1.82577      0.33001      0.30001      0.30001
H      -0.00000     -1.02022      1.82577     -0.28000     -0.15001     -0.34000
8
Model[17]: FrequencyLabel=A1;ForceConstant=6.4295 mDyne/A;ReducedMass=1.0362 AMU;FreqValue=3245.2625;Frequency=3245.2625 cm^-1;Mode=16;PATH=Calculation 2;FrequenciesFrequencies;IRIntensity=2.2306 KM/Mole;PATH=Calculation 2;FrequenciesFrequencies
C       0.00000      0.00000      1.46659     -0.00000     -0.00000      0.05000
C       0.00000      0.00000     -0.03281     -0.00000      0.00000     -0.00000
F       0.00000      1.23155     -0.52148      0.00000     -0.00000      0.00000
F      -1.06655     -0.61577     -0.52148      0.00000      0.00000      0.00000
F       1.06655     -0.61577     -0.52148     -0.00000      0.00000      0.00000
H       0.88354      0.51011      1.82577     -0.47000     -0.27001     -0.19000
H      -0.88354      0.51011      1.82577      0.47000     -0.27001     -0.19000
H      -0.00000     -1.02022      1.82577     -0.00000      0.55000     -0.19000
8
Model[18]: FrequencyLabel=E;ForceConstant=7.2211 mDyne/A;ReducedMass=1.1057 AMU;FreqValue=3329.3434;Frequency=3329.3434 cm^-1;Mode=17;PATH=Calculation 2;FrequenciesFrequencies;IRIntensity=11.1127 KM/Mole;PATH=Calculation 2;FrequenciesFrequencies
C       0.00000      0.00000      1.46659     -0.09000     -0.02000     -0.00000
C       0.00000      0.00000     -0.03281     -0.00000     -0.00000     -0.00000
F       0.00000      1.23155     -0.52148      0.00000      0.00000     -0.00000
F      -1.06655     -0.61577     -0.52148      0.00000      0.00000      0.00000
F       1.06655     -0.61577     -0.52148      0.00000     -0.00000     -0.00000
H       0.88354      0.51011      1.82577      0.63000      0.37000      0.26000
H      -0.88354      0.51011      1.82577      0.49001     -0.29000     -0.20001
H      -0.00000     -1.02022      1.82577     -0.01000      0.16000     -0.06000
8
Model[19]: FrequencyLabel=E;ForceConstant=7.2211 mDyne/A;ReducedMass=1.1057 AMU;FreqValue=3329.3434;Frequency=3329.3434 cm^-1;Mode=18;PATH=Calculation 2;FrequenciesFrequencies;IRIntensity=11.1127 KM/Mole;PATH=Calculation 2;FrequenciesFrequencies
C       0.00000      0.00000      1.46659      0.02000     -0.09000     -0.00000
C       0.00000      0.00000     -0.03281      0.00000     -0.00000      0.00000
F       0.00000      1.23155     -0.52148     -0.00000      0.00000     -0.00000
F      -1.06655     -0.61577     -0.52148      0.00000      0.00000      0.00000
F       1.06655     -0.61577     -0.52148     -0.00000      0.00000      0.00000
H       0.88354      0.51011      1.82577      0.21000      0.11000      0.09000
H      -0.88354      0.51011      1.82577     -0.45000      0.25000      0.18001
H      -0.00000     -1.02022      1.82577      0.00000      0.75000     -0.27001
</ModelData>
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##END=$$ End of the RAMAN for 1,1,1-F3C-CH3
##TITLE= 1,1,2-F2HC-CH2F
##JCAMP-DX= 5.01
##DATA TYPE= INFRARED SPECTRUM
##DATA CLASS= XYDATA
##BLOCK ID=3
##ORIGIN= Department of Chemistry, UWI, JAMAICA
##OWNER= public domain
##LONGDATE= 2012/02/18 12:32:26.0301 -0500 $$ export date from JSpecView
##SPECTROMETER/DATA SYSTEM= from WebMO Gaussian simulation
##$MODELS=
<Models>
<ModelData id="I112" type="MOL">
112C2H3F3
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Jmol version 14.29.31  2019-01-29 15:30 EXTRACT: ({0:7})
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<ModelData id="3" type="XYZVIB" baseModel="I112" vibrationScale=".5">
8
Model[1]: PATH=Calculation 2;Standard;Energy=-375.78287;Range=M.O.s;NFock==Conv=0.78D-09;E(RHF)=-375.782869155 A.U.;PATH=Calculation 2;Standard
C      -0.73785     -0.82652      0.00000
C      -0.35242      0.62800      0.00000
F       0.38506      0.90750      1.08242
H      -1.21929      1.27271      0.00000
F       0.38506      0.90750     -1.08242
F       0.38506     -1.59062      0.00000
H      -1.31786     -1.05051      0.88519
H      -1.31786     -1.05051     -0.88519
8
Model[2]: FrequencyLabel=A";ForceConstant=0.0493 mDyne/A;ReducedMass=5.6221 AMU;FreqValue=121.9877;Frequency=121.9877 cm^-1;Mode=1;PATH=Calculation 2;FrequenciesFrequencies;IRIntensity=2.7017 KM/Mole;PATH=Calculation 2;FrequenciesFrequencies
C      -0.73785     -0.82652      0.00000     -0.00000     -0.00000     -0.20001
C      -0.35242      0.62800      0.00000     -0.00000      0.00000     -0.03000
F       0.38506      0.90750      1.08242      0.12000     -0.21000     -0.06000
H      -1.21929      1.27271      0.00000     -0.00000      0.00000      0.17000
F       0.38506      0.90750     -1.08242     -0.12000      0.21000     -0.06000
F       0.38506     -1.59062      0.00000     -0.00000      0.00000      0.32000
H      -1.31786     -1.05051      0.88519     -0.38000      0.01000     -0.45000
H      -1.31786     -1.05051     -0.88519      0.38000     -0.01000     -0.45000
8
Model[3]: FrequencyLabel=A';ForceConstant=0.5497 mDyne/A;ReducedMass=14.6290 AMU;FreqValue=252.5422;Frequency=252.5422 cm^-1;Mode=2;PATH=Calculation 2;FrequenciesFrequencies;IRIntensity=2.4772 KM/Mole;PATH=Calculation 2;FrequenciesFrequencies
C      -0.73785     -0.82652      0.00000     -0.20001      0.12000     -0.00000
C      -0.35242      0.62800      0.00000     -0.11000      0.04000      0.00000
F       0.38506      0.90750      1.08242      0.02000     -0.38000      0.02000
H      -1.21929      1.27271      0.00000      0.16000      0.40000      0.00000
F       0.38506      0.90750     -1.08242      0.02000     -0.38000     -0.02000
F       0.38506     -1.59062      0.00000      0.15001      0.64000     -0.00000
H      -1.31786     -1.05051      0.88519     -0.10000     -0.06000      0.01000
H      -1.31786     -1.05051     -0.88519     -0.10000     -0.06000     -0.01000
8
Model[4]: FrequencyLabel=A";ForceConstant=0.2540 mDyne/A;ReducedMass=2.6786 AMU;FreqValue=401.1650;Frequency=401.1650 cm^-1;Mode=3;PATH=Calculation 2;FrequenciesFrequencies;IRIntensity=0.1123 KM/Mole;PATH=Calculation 2;FrequenciesFrequencies
C      -0.73785     -0.82652      0.00000     -0.00000     -0.00000     -0.17000
C      -0.35242      0.62800      0.00000     -0.00000      0.00000      0.13000
F       0.38506      0.90750      1.08242      0.08000      0.15001      0.04000
H      -1.21929      1.27271      0.00000     -0.00000     -0.00000      0.14000
F       0.38506      0.90750     -1.08242     -0.08000     -0.15001      0.04000
F       0.38506     -1.59062      0.00000     -0.00000     -0.00000     -0.01000
H      -1.31786     -1.05051      0.88519     -0.34000     -0.30001     -0.48000
H      -1.31786     -1.05051     -0.88519      0.34000      0.30001     -0.48000
8
Model[5]: FrequencyLabel=A';ForceConstant=1.9582 mDyne/A;ReducedMass=10.7383 AMU;FreqValue=556.3355;Frequency=556.3355 cm^-1;Mode=4;PATH=Calculation 2;FrequenciesFrequencies;IRIntensity=16.3219 KM/Mole;PATH=Calculation 2;FrequenciesFrequencies
C      -0.73785     -0.82652      0.00000      0.19000      0.22000     -0.00000
C      -0.35242      0.62800      0.00000      0.24000      0.14000      0.00000
F       0.38506      0.90750      1.08242     -0.16000     -0.09000      0.43000
H      -1.21929      1.27271      0.00000      0.29000      0.20001      0.00000
F       0.38506      0.90750     -1.08242     -0.16000     -0.09000     -0.43000
F       0.38506     -1.59062      0.00000      0.01000     -0.09000      0.00000
H      -1.31786     -1.05051      0.88519      0.16000      0.33001      0.00000
H      -1.31786     -1.05051     -0.88519      0.16000      0.33001     -0.00000
8
Model[6]: FrequencyLabel=A';ForceConstant=2.8155 mDyne/A;ReducedMass=7.0041 AMU;FreqValue=825.9912;Frequency=825.9912 cm^-1;Mode=5;PATH=Calculation 2;FrequenciesFrequencies;IRIntensity=64.2515 KM/Mole;PATH=Calculation 2;FrequenciesFrequencies
C      -0.73785     -0.82652      0.00000      0.27001      0.34000     -0.00000
C      -0.35242      0.62800      0.00000     -0.19000      0.29000      0.00000
F       0.38506      0.90750      1.08242     -0.06000     -0.14000     -0.18001
H      -1.21929      1.27271      0.00000     -0.19000      0.32000     -0.00000
F       0.38506      0.90750     -1.08242     -0.06000     -0.14000      0.18001
F       0.38506     -1.59062      0.00000      0.06000     -0.18001      0.00000
H      -1.31786     -1.05051      0.88519      0.26000      0.37000     -0.01000
H      -1.31786     -1.05051     -0.88519      0.26000      0.37000      0.01000
8
Model[7]: FrequencyLabel=A';ForceConstant=1.6816 mDyne/A;ReducedMass=3.0767 AMU;FreqValue=963.1299;Frequency=963.1299 cm^-1;Mode=6;PATH=Calculation 2;FrequenciesFrequencies;IRIntensity=47.7740 KM/Mole;PATH=Calculation 2;FrequenciesFrequencies
C      -0.73785     -0.82652      0.00000     -0.16000     -0.14000      0.00000
C      -0.35242      0.62800      0.00000     -0.14000      0.28000      0.00000
F       0.38506      0.90750      1.08242      0.05000      0.00000      0.05000
H      -1.21929      1.27271      0.00000      0.16000      0.69000     -0.00000
F       0.38506      0.90750     -1.08242      0.05000      0.00000     -0.05000
F       0.38506     -1.59062      0.00000      0.09000     -0.09000     -0.00000
H      -1.31786     -1.05051      0.88519     -0.06000     -0.40000     -0.00000
H      -1.31786     -1.05051     -0.88519     -0.06000     -0.40000      0.00000
8
Model[8]: FrequencyLabel=A";ForceConstant=1.3080 mDyne/A;ReducedMass=1.9204 AMU;FreqValue=1075.1609;Frequency=1075.1609 cm^-1;Mode=7;PATH=Calculation 2;FrequenciesFrequencies;IRIntensity=67.1129 KM/Mole;PATH=Calculation 2;FrequenciesFrequencies
C      -0.73785     -0.82652      0.00000      0.00000      0.00000      0.21000
C      -0.35242      0.62800      0.00000      0.00000     -0.00000      0.10000
F       0.38506      0.90750      1.08242     -0.05000     -0.04000     -0.07000
H      -1.21929      1.27271      0.00000     -0.00000     -0.00000     -0.05000
F       0.38506      0.90750     -1.08242      0.05000      0.04000     -0.07000
F       0.38506     -1.59062      0.00000      0.00000     -0.00000     -0.03000
H      -1.31786     -1.05051      0.88519     -0.41000     -0.51000     -0.19000
H      -1.31786     -1.05051     -0.88519      0.41000      0.51000     -0.19000
8
Model[9]: FrequencyLabel=A';ForceConstant=4.4282 mDyne/A;ReducedMass=5.0464 AMU;FreqValue=1220.3799;Frequency=1220.3799 cm^-1;Mode=8;PATH=Calculation 2;FrequenciesFrequencies;IRIntensity=22.0328 KM/Mole;PATH=Calculation 2;FrequenciesFrequencies
C      -0.73785     -0.82652      0.00000      0.35000     -0.16000     -0.00000
C      -0.35242      0.62800      0.00000     -0.26000      0.06000      0.00000
F       0.38506      0.90750      1.08242      0.08000     -0.00000      0.07000
H      -1.21929      1.27271      0.00000     -0.40000     -0.13000      0.00000
F       0.38506      0.90750     -1.08242      0.08000     -0.00000     -0.07000
F       0.38506     -1.59062      0.00000     -0.23001      0.11000      0.00000
H      -1.31786     -1.05051      0.88519      0.37000     -0.35000     -0.03000
H      -1.31786     -1.05051     -0.88519      0.37000     -0.35000      0.03000
8
Model[10]: FrequencyLabel=A";ForceConstant=2.5782 mDyne/A;ReducedMass=2.6475 AMU;FreqValue=1285.6233;Frequency=1285.6233 cm^-1;Mode=9;PATH=Calculation 2;FrequenciesFrequencies;IRIntensity=107.0702 KM/Mole;PATH=Calculation 2;FrequenciesFrequencies
C      -0.73785     -0.82652      0.00000      0.00000     -0.00000     -0.14000
C      -0.35242      0.62800      0.00000      0.00000      0.00000      0.29000
F       0.38506      0.90750      1.08242     -0.07000     -0.01000     -0.09000
H      -1.21929      1.27271      0.00000      0.00000      0.00000      0.57000
F       0.38506      0.90750     -1.08242      0.07000      0.01000     -0.09000
F       0.38506     -1.59062      0.00000     -0.00000      0.00000      0.04000
H      -1.31786     -1.05051      0.88519      0.48000     -0.12000      0.15001
H      -1.31786     -1.05051     -0.88519     -0.48000      0.12000      0.15001
8
Model[11]: FrequencyLabel=A';ForceConstant=2.9347 mDyne/A;ReducedMass=2.9003 AMU;FreqValue=1310.4983;Frequency=1310.4983 cm^-1;Mode=10;PATH=Calculation 2;FrequenciesFrequencies;IRIntensity=144.7601 KM/Mole;PATH=Calculation 2;FrequenciesFrequencies
C      -0.73785     -0.82652      0.00000      0.09000     -0.12000      0.00000
C      -0.35242      0.62800      0.00000      0.26000      0.10000     -0.00000
F       0.38506      0.90750      1.08242     -0.09000     -0.01000     -0.08000
H      -1.21929      1.27271      0.00000      0.58000      0.50000     -0.00000
F       0.38506      0.90750     -1.08242     -0.09000     -0.01000      0.08000
F       0.38506     -1.59062      0.00000     -0.09000      0.05000     -0.00000
H      -1.31786     -1.05051      0.88519      0.17000     -0.33001     -0.00000
H      -1.31786     -1.05051     -0.88519      0.17000     -0.33001      0.00000
8
Model[12]: FrequencyLabel=A";ForceConstant=1.3153 mDyne/A;ReducedMass=1.1294 AMU;FreqValue=1405.9771;Frequency=1405.9771 cm^-1;Mode=11;PATH=Calculation 2;FrequenciesFrequencies;IRIntensity=24.2613 KM/Mole;PATH=Calculation 2;FrequenciesFrequencies
C      -0.73785     -0.82652      0.00000      0.00000     -0.00000      0.03000
C      -0.35242      0.62800      0.00000      0.00000      0.00000      0.07000
F       0.38506      0.90750      1.08242     -0.02000      0.00000     -0.02000
H      -1.21929      1.27271      0.00000      0.00000      0.00000      0.34000
F       0.38506      0.90750     -1.08242      0.02000     -0.00000     -0.02000
F       0.38506     -1.59062      0.00000     -0.00000      0.00000     -0.04000
H      -1.31786     -1.05051      0.88519     -0.36001      0.55000     -0.05000
H      -1.31786     -1.05051     -0.88519      0.36001     -0.55000     -0.05000
8
Model[13]: FrequencyLabel=A";ForceConstant=1.8792 mDyne/A;ReducedMass=1.2977 AMU;FreqValue=1567.7709;Frequency=1567.7709 cm^-1;Mode=12;PATH=Calculation 2;FrequenciesFrequencies;IRIntensity=50.8605 KM/Mole;PATH=Calculation 2;FrequenciesFrequencies
C      -0.73785     -0.82652      0.00000      0.00000      0.00000      0.03000
C      -0.35242      0.62800      0.00000     -0.00000     -0.00000     -0.15001
F       0.38506      0.90750      1.08242     -0.01000      0.01000      0.01000
H      -1.21929      1.27271      0.00000      0.00000      0.00000      0.95000
F       0.38506      0.90750     -1.08242      0.01000     -0.01000      0.01000
F       0.38506     -1.59062      0.00000      0.00000     -0.00000      0.00000
H      -1.31786     -1.05051      0.88519      0.01000     -0.18001     -0.02000
H      -1.31786     -1.05051     -0.88519     -0.01000      0.18001     -0.02000
8
Model[14]: FrequencyLabel=A';ForceConstant=1.9574 mDyne/A;ReducedMass=1.3369 AMU;FreqValue=1576.4119;Frequency=1576.4119 cm^-1;Mode=13;PATH=Calculation 2;FrequenciesFrequencies;IRIntensity=37.6167 KM/Mole;PATH=Calculation 2;FrequenciesFrequencies
C      -0.73785     -0.82652      0.00000      0.05000     -0.07000     -0.00000
C      -0.35242      0.62800      0.00000     -0.10000     -0.11000      0.00000
F       0.38506      0.90750      1.08242      0.00000      0.02000      0.00000
H      -1.21929      1.27271      0.00000      0.47000      0.63000     -0.00000
F       0.38506      0.90750     -1.08242      0.00000      0.02000     -0.00000
F       0.38506     -1.59062      0.00000      0.00000      0.00000     -0.00000
H      -1.31786     -1.05051      0.88519     -0.01000      0.41000      0.08000
H      -1.31786     -1.05051     -0.88519     -0.01000      0.41000     -0.08000
8
Model[15]: FrequencyLabel=A';ForceConstant=2.6815 mDyne/A;ReducedMass=1.7664 AMU;FreqValue=1605.1854;Frequency=1605.1854 cm^-1;Mode=14;PATH=Calculation 2;FrequenciesFrequencies;IRIntensity=36.0317 KM/Mole;PATH=Calculation 2;FrequenciesFrequencies
C      -0.73785     -0.82652      0.00000     -0.04000      0.20001     -0.00000
C      -0.35242      0.62800      0.00000     -0.06000     -0.15001      0.00000
F       0.38506      0.90750      1.08242      0.01000      0.02000      0.01000
H      -1.21929      1.27271      0.00000      0.29000      0.28000     -0.00000
F       0.38506      0.90750     -1.08242      0.01000      0.02000     -0.01000
F       0.38506     -1.59062      0.00000     -0.01000     -0.02000      0.00000
H      -1.31786     -1.05051      0.88519      0.35000     -0.51000      0.05000
H      -1.31786     -1.05051     -0.88519      0.35000     -0.51000     -0.05000
8
Model[16]: FrequencyLabel=A';ForceConstant=1.8402 mDyne/A;ReducedMass=1.1317 AMU;FreqValue=1661.3110;Frequency=1661.3110 cm^-1;Mode=15;PATH=Calculation 2;FrequenciesFrequencies;IRIntensity=5.9305 KM/Mole;PATH=Calculation 2;FrequenciesFrequencies
C      -0.73785     -0.82652      0.00000     -0.09000     -0.05000      0.00000
C      -0.35242      0.62800      0.00000      0.02000      0.03000     -0.00000
F       0.38506      0.90750      1.08242     -0.00000     -0.00000     -0.00000
H      -1.21929      1.27271      0.00000     -0.11000     -0.12000      0.00000
F       0.38506      0.90750     -1.08242     -0.00000     -0.00000      0.00000
F       0.38506     -1.59062      0.00000     -0.00000      0.00000      0.00000
H      -1.31786     -1.05051      0.88519      0.51000      0.18001      0.43000
H      -1.31786     -1.05051     -0.88519      0.51000      0.18001     -0.43000
8
Model[17]: FrequencyLabel=A';ForceConstant=6.6387 mDyne/A;ReducedMass=1.0587 AMU;FreqValue=3262.4129;Frequency=3262.4129 cm^-1;Mode=16;PATH=Calculation 2;FrequenciesFrequencies;IRIntensity=17.4008 KM/Mole;PATH=Calculation 2;FrequenciesFrequencies
C      -0.73785     -0.82652      0.00000      0.06000      0.03000      0.00000
C      -0.35242      0.62800      0.00000     -0.01000      0.01000     -0.00000
F       0.38506      0.90750      1.08242     -0.00000     -0.00000     -0.00000
H      -1.21929      1.27271      0.00000      0.16000     -0.11000      0.00000
F       0.38506      0.90750     -1.08242     -0.00000     -0.00000      0.00000
F       0.38506     -1.59062      0.00000      0.00000     -0.00000      0.00000
H      -1.31786     -1.05051      0.88519     -0.36001     -0.15001      0.57000
H      -1.31786     -1.05051     -0.88519     -0.36001     -0.15001     -0.57000
8
Model[18]: FrequencyLabel=A';ForceConstant=7.0166 mDyne/A;ReducedMass=1.0879 AMU;FreqValue=3308.5887;Frequency=3308.5887 cm^-1;Mode=17;PATH=Calculation 2;FrequenciesFrequencies;IRIntensity=68.8952 KM/Mole;PATH=Calculation 2;FrequenciesFrequencies
C      -0.73785     -0.82652      0.00000     -0.01000     -0.01000      0.00000
C      -0.35242      0.62800      0.00000     -0.06000      0.05000      0.00000
F       0.38506      0.90750      1.08242      0.00000     -0.00000     -0.00000
H      -1.21929      1.27271      0.00000      0.77000     -0.60001     -0.00000
F       0.38506      0.90750     -1.08242      0.00000     -0.00000      0.00000
F       0.38506     -1.59062      0.00000      0.00000     -0.00000     -0.00000
H      -1.31786     -1.05051      0.88519      0.07000      0.03000     -0.11000
H      -1.31786     -1.05051     -0.88519      0.07000      0.03000      0.11000
8
Model[19]: FrequencyLabel=A";ForceConstant=7.2099 mDyne/A;ReducedMass=1.1116 AMU;FreqValue=3317.9447;Frequency=3317.9447 cm^-1;Mode=18;PATH=Calculation 2;FrequenciesFrequencies;IRIntensity=36.8136 KM/Mole;PATH=Calculation 2;FrequenciesFrequencies
C      -0.73785     -0.82652      0.00000     -0.00000     -0.00000     -0.10000
C      -0.35242      0.62800      0.00000     -0.00000      0.00000     -0.00000
F       0.38506      0.90750      1.08242      0.00000      0.00000      0.00000
H      -1.21929      1.27271      0.00000      0.00000     -0.00000      0.00000
F       0.38506      0.90750     -1.08242     -0.00000     -0.00000      0.00000
F       0.38506     -1.59062      0.00000      0.00000     -0.00000      0.00000
H      -1.31786     -1.05051      0.88519     -0.37000     -0.16000      0.58000
H      -1.31786     -1.05051     -0.88519      0.37000      0.16000      0.58000
</ModelData>
</Models>
##$PEAKS=
<Peaks type="IR" xUnitsExpected="1/cm"  >
<PeakData id="1" title="1- (~3320 cm-1)" peakShape="broad" model="3.19" xMax="3350" xMin="3315"    />
<PeakData id="2" title="2- (~3310 cm-1)" peakShape="broad" model="3.18" xMax="3315" xMin="3285"    />
<PeakData id="3" title="3- (~3260 cm-1)" peakShape="broad" model="3.17" xMax="3280" xMin="3230"    />
<PeakData id="4" title="4- (~1660 cm-1)" peakShape="broad" model="3.16" xMax="1680" xMin="1640"    />
<PeakData id="5" title="5- (~1605 cm-1)" peakShape="broad" model="3.15" xMax="1620" xMin="1590"    />
<PeakData id="6" title="6- (~1575 cm-1)" peakShape="broad" model="3.14" xMax="1590" xMin="1570"    />
<PeakData id="7" title="7- (~1565 cm-1)" peakShape="broad" model="3.13" xMax="1570" xMin="1550"    />
<PeakData id="8" title="8- (~1405 cm-1)" peakShape="broad" model="3.12" xMax="1420" xMin="1390"    />
<PeakData id="9" title="9- (~1310 cm-1)" peakShape="broad" model="3.11" xMax="1330" xMin="1290"    />
<PeakData id="10" title="10-(~1285 cm-1)" peakShape="broad" model="3.10" xMax="1290" xMin="1270"    />
<PeakData id="11" title="11- (~1220 cm-1)" peakShape="broad" model="3.9" xMax="1240" xMin="1200"    />
<PeakData id="12" title="12- (~1075 cm-1)" peakShape="broad" model="3.8" xMax="1090" xMin="1060"    />
<PeakData id="13" title="13- (~965 cm-1)" peakShape="broad" model="3.7" xMax="980" xMin="950"    />
<PeakData id="14" title="14- (~825 cm-1)" peakShape="broad" model="3.6" xMax="840" xMin="810"    />
<PeakData id="15" title="115- (~555 cm-1)" peakShape="broad" model="3.5" xMax="570" xMin="550"    />
<PeakData id="16" title="16- (~400 cm-1)" peakShape="broad" model="3.4" xMax="420" xMin="380"    />
<PeakData id="17" title="17- (~250 cm-1)" peakShape="broad" model="3.3" xMax="270" xMin="230"    />
<PeakData id="18" title="18- (~120 cm-1)" peakShape="broad" model="3.2" xMax="140" xMin="100"    />
</Peaks>
##XUNITS= 1/CM
##YUNITS= TRANSMITTANCE
##XFACTOR= 1
##YFACTOR= 9.999000E-07
##FIRSTX= 3.516147E+03
##FIRSTY= 1
##LASTX= -7.801230E+01
##NPOINTS= 2000
##MINY= 1.000000E-04
##MAXY= 1
##XYDATA= (X++(Y..Y))
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-78.0123A000100  $$checkpoint
##END= $$ end of 1,1,2-F2HC-CH2F IR
##TITLE=Raman of 1,1,2-F2HC-CH2F $$ Begin of the data block
##JCAMP-DX=5.00 $$ 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 WebMO Gaussian simulation
##$MODELS=
<Models>
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Jmol version 14.29.31  2019-01-29 15:30 EXTRACT: ({0:7})
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Model[1]: PATH=Calculation 2;Standard;Energy=-375.78287;Range=M.O.s;NFock==Conv=0.78D-09;E(RHF)=-375.782869155 A.U.;PATH=Calculation 2;Standard
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C      -0.35242      0.62800      0.00000
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H      -1.21929      1.27271      0.00000
F       0.38506      0.90750     -1.08242
F       0.38506     -1.59062      0.00000
H      -1.31786     -1.05051      0.88519
H      -1.31786     -1.05051     -0.88519
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Model[2]: FrequencyLabel=A";ForceConstant=0.0493 mDyne/A;ReducedMass=5.6221 AMU;FreqValue=121.9877;Frequency=121.9877 cm^-1;Mode=1;PATH=Calculation 2;FrequenciesFrequencies;IRIntensity=2.7017 KM/Mole;PATH=Calculation 2;FrequenciesFrequencies
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C      -0.35242      0.62800      0.00000     -0.00000      0.00000     -0.03000
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H      -1.21929      1.27271      0.00000     -0.00000      0.00000      0.17000
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F       0.38506     -1.59062      0.00000     -0.00000      0.00000      0.32000
H      -1.31786     -1.05051      0.88519     -0.38000      0.01000     -0.45000
H      -1.31786     -1.05051     -0.88519      0.38000     -0.01000     -0.45000
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Model[3]: FrequencyLabel=A';ForceConstant=0.5497 mDyne/A;ReducedMass=14.6290 AMU;FreqValue=252.5422;Frequency=252.5422 cm^-1;Mode=2;PATH=Calculation 2;FrequenciesFrequencies;IRIntensity=2.4772 KM/Mole;PATH=Calculation 2;FrequenciesFrequencies
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C      -0.35242      0.62800      0.00000     -0.11000      0.04000      0.00000
F       0.38506      0.90750      1.08242      0.02000     -0.38000      0.02000
H      -1.21929      1.27271      0.00000      0.16000      0.40000      0.00000
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H      -1.31786     -1.05051      0.88519     -0.10000     -0.06000      0.01000
H      -1.31786     -1.05051     -0.88519     -0.10000     -0.06000     -0.01000
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Model[4]: FrequencyLabel=A";ForceConstant=0.2540 mDyne/A;ReducedMass=2.6786 AMU;FreqValue=401.1650;Frequency=401.1650 cm^-1;Mode=3;PATH=Calculation 2;FrequenciesFrequencies;IRIntensity=0.1123 KM/Mole;PATH=Calculation 2;FrequenciesFrequencies
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C      -0.35242      0.62800      0.00000     -0.00000      0.00000      0.13000
F       0.38506      0.90750      1.08242      0.08000      0.15001      0.04000
H      -1.21929      1.27271      0.00000     -0.00000     -0.00000      0.14000
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F       0.38506     -1.59062      0.00000     -0.00000     -0.00000     -0.01000
H      -1.31786     -1.05051      0.88519     -0.34000     -0.30001     -0.48000
H      -1.31786     -1.05051     -0.88519      0.34000      0.30001     -0.48000
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Model[5]: FrequencyLabel=A';ForceConstant=1.9582 mDyne/A;ReducedMass=10.7383 AMU;FreqValue=556.3355;Frequency=556.3355 cm^-1;Mode=4;PATH=Calculation 2;FrequenciesFrequencies;IRIntensity=16.3219 KM/Mole;PATH=Calculation 2;FrequenciesFrequencies
C      -0.73785     -0.82652      0.00000      0.19000      0.22000     -0.00000
C      -0.35242      0.62800      0.00000      0.24000      0.14000      0.00000
F       0.38506      0.90750      1.08242     -0.16000     -0.09000      0.43000
H      -1.21929      1.27271      0.00000      0.29000      0.20001      0.00000
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F       0.38506     -1.59062      0.00000      0.01000     -0.09000      0.00000
H      -1.31786     -1.05051      0.88519      0.16000      0.33001      0.00000
H      -1.31786     -1.05051     -0.88519      0.16000      0.33001     -0.00000
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Model[6]: FrequencyLabel=A';ForceConstant=2.8155 mDyne/A;ReducedMass=7.0041 AMU;FreqValue=825.9912;Frequency=825.9912 cm^-1;Mode=5;PATH=Calculation 2;FrequenciesFrequencies;IRIntensity=64.2515 KM/Mole;PATH=Calculation 2;FrequenciesFrequencies
C      -0.73785     -0.82652      0.00000      0.27001      0.34000     -0.00000
C      -0.35242      0.62800      0.00000     -0.19000      0.29000      0.00000
F       0.38506      0.90750      1.08242     -0.06000     -0.14000     -0.18001
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H      -1.31786     -1.05051      0.88519      0.26000      0.37000     -0.01000
H      -1.31786     -1.05051     -0.88519      0.26000      0.37000      0.01000
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Model[7]: FrequencyLabel=A';ForceConstant=1.6816 mDyne/A;ReducedMass=3.0767 AMU;FreqValue=963.1299;Frequency=963.1299 cm^-1;Mode=6;PATH=Calculation 2;FrequenciesFrequencies;IRIntensity=47.7740 KM/Mole;PATH=Calculation 2;FrequenciesFrequencies
C      -0.73785     -0.82652      0.00000     -0.16000     -0.14000      0.00000
C      -0.35242      0.62800      0.00000     -0.14000      0.28000      0.00000
F       0.38506      0.90750      1.08242      0.05000      0.00000      0.05000
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F       0.38506     -1.59062      0.00000      0.09000     -0.09000     -0.00000
H      -1.31786     -1.05051      0.88519     -0.06000     -0.40000     -0.00000
H      -1.31786     -1.05051     -0.88519     -0.06000     -0.40000      0.00000
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Model[8]: FrequencyLabel=A";ForceConstant=1.3080 mDyne/A;ReducedMass=1.9204 AMU;FreqValue=1075.1609;Frequency=1075.1609 cm^-1;Mode=7;PATH=Calculation 2;FrequenciesFrequencies;IRIntensity=67.1129 KM/Mole;PATH=Calculation 2;FrequenciesFrequencies
C      -0.73785     -0.82652      0.00000      0.00000      0.00000      0.21000
C      -0.35242      0.62800      0.00000      0.00000     -0.00000      0.10000
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H      -1.21929      1.27271      0.00000     -0.00000     -0.00000     -0.05000
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F       0.38506     -1.59062      0.00000      0.00000     -0.00000     -0.03000
H      -1.31786     -1.05051      0.88519     -0.41000     -0.51000     -0.19000
H      -1.31786     -1.05051     -0.88519      0.41000      0.51000     -0.19000
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Model[9]: FrequencyLabel=A';ForceConstant=4.4282 mDyne/A;ReducedMass=5.0464 AMU;FreqValue=1220.3799;Frequency=1220.3799 cm^-1;Mode=8;PATH=Calculation 2;FrequenciesFrequencies;IRIntensity=22.0328 KM/Mole;PATH=Calculation 2;FrequenciesFrequencies
C      -0.73785     -0.82652      0.00000      0.35000     -0.16000     -0.00000
C      -0.35242      0.62800      0.00000     -0.26000      0.06000      0.00000
F       0.38506      0.90750      1.08242      0.08000     -0.00000      0.07000
H      -1.21929      1.27271      0.00000     -0.40000     -0.13000      0.00000
F       0.38506      0.90750     -1.08242      0.08000     -0.00000     -0.07000
F       0.38506     -1.59062      0.00000     -0.23001      0.11000      0.00000
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H      -1.31786     -1.05051     -0.88519      0.37000     -0.35000      0.03000
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Model[10]: FrequencyLabel=A";ForceConstant=2.5782 mDyne/A;ReducedMass=2.6475 AMU;FreqValue=1285.6233;Frequency=1285.6233 cm^-1;Mode=9;PATH=Calculation 2;FrequenciesFrequencies;IRIntensity=107.0702 KM/Mole;PATH=Calculation 2;FrequenciesFrequencies
C      -0.73785     -0.82652      0.00000      0.00000     -0.00000     -0.14000
C      -0.35242      0.62800      0.00000      0.00000      0.00000      0.29000
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H      -1.21929      1.27271      0.00000      0.00000      0.00000      0.57000
F       0.38506      0.90750     -1.08242      0.07000      0.01000     -0.09000
F       0.38506     -1.59062      0.00000     -0.00000      0.00000      0.04000
H      -1.31786     -1.05051      0.88519      0.48000     -0.12000      0.15001
H      -1.31786     -1.05051     -0.88519     -0.48000      0.12000      0.15001
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Model[11]: FrequencyLabel=A';ForceConstant=2.9347 mDyne/A;ReducedMass=2.9003 AMU;FreqValue=1310.4983;Frequency=1310.4983 cm^-1;Mode=10;PATH=Calculation 2;FrequenciesFrequencies;IRIntensity=144.7601 KM/Mole;PATH=Calculation 2;FrequenciesFrequencies
C      -0.73785     -0.82652      0.00000      0.09000     -0.12000      0.00000
C      -0.35242      0.62800      0.00000      0.26000      0.10000     -0.00000
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H      -1.21929      1.27271      0.00000      0.58000      0.50000     -0.00000
F       0.38506      0.90750     -1.08242     -0.09000     -0.01000      0.08000
F       0.38506     -1.59062      0.00000     -0.09000      0.05000     -0.00000
H      -1.31786     -1.05051      0.88519      0.17000     -0.33001     -0.00000
H      -1.31786     -1.05051     -0.88519      0.17000     -0.33001      0.00000
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Model[12]: FrequencyLabel=A";ForceConstant=1.3153 mDyne/A;ReducedMass=1.1294 AMU;FreqValue=1405.9771;Frequency=1405.9771 cm^-1;Mode=11;PATH=Calculation 2;FrequenciesFrequencies;IRIntensity=24.2613 KM/Mole;PATH=Calculation 2;FrequenciesFrequencies
C      -0.73785     -0.82652      0.00000      0.00000     -0.00000      0.03000
C      -0.35242      0.62800      0.00000      0.00000      0.00000      0.07000
F       0.38506      0.90750      1.08242     -0.02000      0.00000     -0.02000
H      -1.21929      1.27271      0.00000      0.00000      0.00000      0.34000
F       0.38506      0.90750     -1.08242      0.02000     -0.00000     -0.02000
F       0.38506     -1.59062      0.00000     -0.00000      0.00000     -0.04000
H      -1.31786     -1.05051      0.88519     -0.36001      0.55000     -0.05000
H      -1.31786     -1.05051     -0.88519      0.36001     -0.55000     -0.05000
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Model[13]: FrequencyLabel=A";ForceConstant=1.8792 mDyne/A;ReducedMass=1.2977 AMU;FreqValue=1567.7709;Frequency=1567.7709 cm^-1;Mode=12;PATH=Calculation 2;FrequenciesFrequencies;IRIntensity=50.8605 KM/Mole;PATH=Calculation 2;FrequenciesFrequencies
C      -0.73785     -0.82652      0.00000      0.00000      0.00000      0.03000
C      -0.35242      0.62800      0.00000     -0.00000     -0.00000     -0.15001
F       0.38506      0.90750      1.08242     -0.01000      0.01000      0.01000
H      -1.21929      1.27271      0.00000      0.00000      0.00000      0.95000
F       0.38506      0.90750     -1.08242      0.01000     -0.01000      0.01000
F       0.38506     -1.59062      0.00000      0.00000     -0.00000      0.00000
H      -1.31786     -1.05051      0.88519      0.01000     -0.18001     -0.02000
H      -1.31786     -1.05051     -0.88519     -0.01000      0.18001     -0.02000
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Model[14]: FrequencyLabel=A';ForceConstant=1.9574 mDyne/A;ReducedMass=1.3369 AMU;FreqValue=1576.4119;Frequency=1576.4119 cm^-1;Mode=13;PATH=Calculation 2;FrequenciesFrequencies;IRIntensity=37.6167 KM/Mole;PATH=Calculation 2;FrequenciesFrequencies
C      -0.73785     -0.82652      0.00000      0.05000     -0.07000     -0.00000
C      -0.35242      0.62800      0.00000     -0.10000     -0.11000      0.00000
F       0.38506      0.90750      1.08242      0.00000      0.02000      0.00000
H      -1.21929      1.27271      0.00000      0.47000      0.63000     -0.00000
F       0.38506      0.90750     -1.08242      0.00000      0.02000     -0.00000
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H      -1.31786     -1.05051      0.88519     -0.01000      0.41000      0.08000
H      -1.31786     -1.05051     -0.88519     -0.01000      0.41000     -0.08000
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Model[15]: FrequencyLabel=A';ForceConstant=2.6815 mDyne/A;ReducedMass=1.7664 AMU;FreqValue=1605.1854;Frequency=1605.1854 cm^-1;Mode=14;PATH=Calculation 2;FrequenciesFrequencies;IRIntensity=36.0317 KM/Mole;PATH=Calculation 2;FrequenciesFrequencies
C      -0.73785     -0.82652      0.00000     -0.04000      0.20001     -0.00000
C      -0.35242      0.62800      0.00000     -0.06000     -0.15001      0.00000
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H      -1.21929      1.27271      0.00000      0.29000      0.28000     -0.00000
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F       0.38506     -1.59062      0.00000     -0.01000     -0.02000      0.00000
H      -1.31786     -1.05051      0.88519      0.35000     -0.51000      0.05000
H      -1.31786     -1.05051     -0.88519      0.35000     -0.51000     -0.05000
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Model[16]: FrequencyLabel=A';ForceConstant=1.8402 mDyne/A;ReducedMass=1.1317 AMU;FreqValue=1661.3110;Frequency=1661.3110 cm^-1;Mode=15;PATH=Calculation 2;FrequenciesFrequencies;IRIntensity=5.9305 KM/Mole;PATH=Calculation 2;FrequenciesFrequencies
C      -0.73785     -0.82652      0.00000     -0.09000     -0.05000      0.00000
C      -0.35242      0.62800      0.00000      0.02000      0.03000     -0.00000
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H      -1.31786     -1.05051      0.88519      0.51000      0.18001      0.43000
H      -1.31786     -1.05051     -0.88519      0.51000      0.18001     -0.43000
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Model[17]: FrequencyLabel=A';ForceConstant=6.6387 mDyne/A;ReducedMass=1.0587 AMU;FreqValue=3262.4129;Frequency=3262.4129 cm^-1;Mode=16;PATH=Calculation 2;FrequenciesFrequencies;IRIntensity=17.4008 KM/Mole;PATH=Calculation 2;FrequenciesFrequencies
C      -0.73785     -0.82652      0.00000      0.06000      0.03000      0.00000
C      -0.35242      0.62800      0.00000     -0.01000      0.01000     -0.00000
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H      -1.31786     -1.05051     -0.88519     -0.36001     -0.15001     -0.57000
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Model[18]: FrequencyLabel=A';ForceConstant=7.0166 mDyne/A;ReducedMass=1.0879 AMU;FreqValue=3308.5887;Frequency=3308.5887 cm^-1;Mode=17;PATH=Calculation 2;FrequenciesFrequencies;IRIntensity=68.8952 KM/Mole;PATH=Calculation 2;FrequenciesFrequencies
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C      -0.35242      0.62800      0.00000     -0.06000      0.05000      0.00000
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H      -1.21929      1.27271      0.00000      0.77000     -0.60001     -0.00000
F       0.38506      0.90750     -1.08242      0.00000     -0.00000      0.00000
F       0.38506     -1.59062      0.00000      0.00000     -0.00000     -0.00000
H      -1.31786     -1.05051      0.88519      0.07000      0.03000     -0.11000
H      -1.31786     -1.05051     -0.88519      0.07000      0.03000      0.11000
8
Model[19]: FrequencyLabel=A";ForceConstant=7.2099 mDyne/A;ReducedMass=1.1116 AMU;FreqValue=3317.9447;Frequency=3317.9447 cm^-1;Mode=18;PATH=Calculation 2;FrequenciesFrequencies;IRIntensity=36.8136 KM/Mole;PATH=Calculation 2;FrequenciesFrequencies
C      -0.73785     -0.82652      0.00000     -0.00000     -0.00000     -0.10000
C      -0.35242      0.62800      0.00000     -0.00000      0.00000     -0.00000
F       0.38506      0.90750      1.08242      0.00000      0.00000      0.00000
H      -1.21929      1.27271      0.00000      0.00000     -0.00000      0.00000
F       0.38506      0.90750     -1.08242     -0.00000     -0.00000      0.00000
F       0.38506     -1.59062      0.00000      0.00000     -0.00000      0.00000
H      -1.31786     -1.05051      0.88519     -0.37000     -0.16000      0.58000
H      -1.31786     -1.05051     -0.88519      0.37000      0.16000      0.58000
</ModelData>
</Models>
##$PEAKS=
<Peaks type="RAMAN" xUnitsExpected="1/cm"  >
<PeakData id="1" title="1- (~3320 cm-1)" peakShape="broad" model="4.19" xMax="3350" xMin="3315"    />
<PeakData id="2" title="2- (~3310 cm-1)" peakShape="broad" model="4.18" xMax="3315" xMin="3285"    />
<PeakData id="3" title="3- (~3260 cm-1)" peakShape="broad" model="4.17" xMax="3280" xMin="3230"    />
<PeakData id="4" title="4- (~1660 cm-1)" peakShape="broad" model="4.16" xMax="1680" xMin="1640"    />
<PeakData id="5" title="5- (~1605 cm-1)" peakShape="broad" model="4.15" xMax="1620" xMin="1590"    />
<PeakData id="6" title="6- (~1575 cm-1)" peakShape="broad" model="4.14" xMax="1590" xMin="1570"    />
<PeakData id="7" title="7- (~1565 cm-1)" peakShape="broad" model="4.13" xMax="1570" xMin="1550"    />
<PeakData id="8" title="8- (~1405 cm-1)" peakShape="broad" model="4.12" xMax="1420" xMin="1390"    />
<PeakData id="9" title="9- (~1310 cm-1)" peakShape="broad" model="4.11" xMax="1330" xMin="1290"    />
<PeakData id="10" title="10-(~1285 cm-1)" peakShape="broad" model="4.10" xMax="1290" xMin="1270"    />
<PeakData id="11" title="11- (~1220 cm-1)" peakShape="broad" model="4.9" xMax="1240" xMin="1200"    />
<PeakData id="12" title="12- (~1075 cm-1)" peakShape="broad" model="4.8" xMax="1090" xMin="1060"    />
<PeakData id="13" title="13- (~965 cm-1)" peakShape="broad" model="4.7" xMax="980" xMin="950"    />
<PeakData id="14" title="14- (~825 cm-1)" peakShape="broad" model="4.6" xMax="840" xMin="810"    />
<PeakData id="15" title="15- (~555 cm-1)" peakShape="broad" model="4.5" xMax="570" xMin="550"    />
</Peaks>
##XUNITS= 1/CM
##YUNITS= ABSORBANCE
##XFACTOR= 1
##YFACTOR= 9.587894E-07
##FIRSTX= 3.516147E+03
##FIRSTY= 0
##LASTX= -7.801230E+01
##NPOINTS= 2000
##MINY= 0
##MAXY= 9.587894E-01
##XYDATA= (X++(Y..Y))
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-78.0123@  $$checkpoint
##END= $$ end of 1,1,2-F2HC-CH2F Raman data
##END= $$ end of file