##TITLE= Boron species
##JCAMP-DX=5.01
##DATA TYPE= LINK
##BLOCKS= 8
##TITLE= trifluoroboron BF3
##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="IBF3" type="MOL">
boron trifluoride BF3
__Jmol-14_02271910533D 1   1.00000     0.00000     0
Jmol version 14.29.31  2019-01-29 15:30 EXTRACT: ({0:3})
  4  3  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 B   0  0  0  0  0  0
    0.0000    1.3011    0.0000 F   0  0  0  0  0  0
    1.1268   -0.6506    0.0000 F   0  0  0  0  0  0
   -1.1268   -0.6506   -0.0000 F   0  0  0  0  0  0
  1  3  1  0  0  0
  1  2  1  0  0  0
  4  1  1  0  0  0
M  END
</ModelData>
<ModelData id="1" type="XYZVIB" baseModel="IBF3" vibrationScale=".5">
4
Model[1]: PATH=Calculation 2;Standard;Energy=-323.1955;Range=M.O.s;NFock==Conv=0.33D-09;E(RHF)=-323.195485125 A.U.;PATH=Calculation 2;Standard
B       0.00000      0.00000      0.00000
F       0.00000      1.30111      0.00000
F       1.12679     -0.65055      0.00000
F      -1.12679     -0.65055     -0.00000
4
Model[2]: FrequencyLabel=E';ForceConstant=2.7199 mDyne/A;ReducedMass=17.8986 AMU;FreqValue=507.8578;Frequency=507.8578 cm^-1;Mode=1;PATH=Calculation 2;FrequenciesFrequencies;IRIntensity=16.4808 KM/Mole;PATH=Calculation 2;FrequenciesFrequencies
B       0.00000      0.00000      0.00000     -0.37000      0.00000      0.00000
F       0.00000      1.30111      0.00000      0.60001      0.00000     -0.00000
F       1.12679     -0.65055      0.00000     -0.19000      0.46001     -0.00000
F      -1.12679     -0.65055     -0.00000     -0.19000     -0.46001     -0.00000
4
Model[3]: FrequencyLabel=E';ForceConstant=2.7199 mDyne/A;ReducedMass=17.8986 AMU;FreqValue=507.8578;Frequency=507.8578 cm^-1;Mode=2;PATH=Calculation 2;FrequenciesFrequencies;IRIntensity=16.4808 KM/Mole;PATH=Calculation 2;FrequenciesFrequencies
B       0.00000      0.00000      0.00000      0.00000      0.37000      0.00000
F       0.00000      1.30111      0.00000     -0.00000      0.46001     -0.00000
F       1.12679     -0.65055      0.00000     -0.46001     -0.34000     -0.00000
F      -1.12679     -0.65055     -0.00000      0.46001     -0.34000     -0.00000
4
Model[4]: FrequencyLabel=A2";ForceConstant=3.7896 mDyne/A;ReducedMass=11.8135 AMU;FreqValue=737.8691;Frequency=737.8691 cm^-1;Mode=3;PATH=Calculation 2;FrequenciesFrequencies;IRIntensity=148.7445 KM/Mole;PATH=Calculation 2;FrequenciesFrequencies
B       0.00000      0.00000      0.00000      0.00000     -0.00000      0.95000
F       0.00000      1.30111      0.00000     -0.00000      0.00000     -0.18001
F       1.12679     -0.65055      0.00000      0.00000     -0.00000     -0.18001
F      -1.12679     -0.65055     -0.00000      0.00000      0.00000     -0.18001
4
Model[5]: FrequencyLabel=A1';ForceConstant=9.9439 mDyne/A;ReducedMass=18.9984 AMU;FreqValue=942.5271;Frequency=942.5271 cm^-1;Mode=4;PATH=Calculation 2;FrequenciesFrequencies;IRIntensity=0.0000 KM/Mole;PATH=Calculation 2;FrequenciesFrequencies
B       0.00000      0.00000      0.00000     -0.00000      0.00000     -0.00000
F       0.00000      1.30111      0.00000      0.00000      0.58000      0.00000
F       1.12679     -0.65055      0.00000      0.50000     -0.29000      0.00000
F      -1.12679     -0.65055     -0.00000     -0.50000     -0.29000      0.00000
4
Model[6]: FrequencyLabel=E';ForceConstant=17.9423 mDyne/A;ReducedMass=12.2829 AMU;FreqValue=1574.5787;Frequency=1574.5787 cm^-1;Mode=5;PATH=Calculation 2;FrequenciesFrequencies;IRIntensity=484.5663 KM/Mole;PATH=Calculation 2;FrequenciesFrequencies
B       0.00000      0.00000      0.00000     -0.00000      0.92000      0.00000
F       0.00000      1.30111      0.00000      0.00000     -0.32000     -0.00000
F       1.12679     -0.65055      0.00000      0.13000     -0.10000     -0.00000
F      -1.12679     -0.65055     -0.00000     -0.13000     -0.10000     -0.00000
4
Model[7]: FrequencyLabel=E';ForceConstant=17.9423 mDyne/A;ReducedMass=12.2829 AMU;FreqValue=1574.5787;Frequency=1574.5787 cm^-1;Mode=6;PATH=Calculation 2;FrequenciesFrequencies;IRIntensity=484.5663 KM/Mole;PATH=Calculation 2;FrequenciesFrequencies
B       0.00000      0.00000      0.00000      0.92000      0.00000      0.00000
F       0.00000      1.30111      0.00000     -0.03000     -0.00000     -0.00000
F       1.12679     -0.65055      0.00000     -0.25000      0.13000     -0.00000
F      -1.12679     -0.65055     -0.00000     -0.25000     -0.13000     -0.00000
</ModelData>
</Models>
##$PEAKS=
<Peaks type="IR" xUnitsExpected="1/cm"  >
<PeakData id="1" title="1 (~1575 cm-1)" peakShape="broad" model="1.7" xMax="1590" xMin="1560"    />
<PeakData id="2" title="2 inactive (~940 cm-1)" peakShape="broad" model="1.6" xMax="960" xMin="920"    />
<PeakData id="3" title="3 (~740 cm-1)" peakShape="broad" model="1.5" xMax="760" xMin="720"    />
<PeakData id="4" title="4 (~510 cm-1)" peakShape="broad" model="1.4" xMax="530" xMin="490"    />
</Peaks>
##XUNITS= 1/CM
##YUNITS= TRANSMITTANCE
##XFACTOR= 1
##YFACTOR= 9.999000E-07
##FIRSTX= 1.774579E+03
##FIRSTY= 1
##LASTX= 3.078581E+02
##NPOINTS= 2001
##MINY= 1.000000E-04
##MAXY= 1
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307.8581A000100  $$checkpoint
##END= $$ end of IR BF3 Block
##TITLE=Raman of cis-1,2-dichloroethylene (Z) $$ 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="RBF3" type="MOL">
boron trifluoride BF3
__Jmol-14_02271910533D 1   1.00000     0.00000     0
Jmol version 14.29.31  2019-01-29 15:30 EXTRACT: ({0:3})
  4  3  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 B   0  0  0  0  0  0
    0.0000    1.3011    0.0000 F   0  0  0  0  0  0
    1.1268   -0.6506    0.0000 F   0  0  0  0  0  0
   -1.1268   -0.6506   -0.0000 F   0  0  0  0  0  0
  1  3  1  0  0  0
  1  2  1  0  0  0
  4  1  1  0  0  0
M  END
</ModelData>
<ModelData id="2" type="XYZVIB" baseModel="RBF3" vibrationScale=".5">
4
Model[1]: PATH=Calculation 2;Standard;Energy=-323.1955;Range=M.O.s;NFock==Conv=0.33D-09;E(RHF)=-323.195485125 A.U.;PATH=Calculation 2;Standard
B       0.00000      0.00000      0.00000
F       0.00000      1.30111      0.00000
F       1.12679     -0.65055      0.00000
F      -1.12679     -0.65055     -0.00000
4
Model[2]: FrequencyLabel=E';ForceConstant=2.7199 mDyne/A;ReducedMass=17.8986 AMU;FreqValue=507.8578;Frequency=507.8578 cm^-1;Mode=1;PATH=Calculation 2;FrequenciesFrequencies;IRIntensity=16.4808 KM/Mole;PATH=Calculation 2;FrequenciesFrequencies
B       0.00000      0.00000      0.00000     -0.37000      0.00000      0.00000
F       0.00000      1.30111      0.00000      0.60001      0.00000     -0.00000
F       1.12679     -0.65055      0.00000     -0.19000      0.46001     -0.00000
F      -1.12679     -0.65055     -0.00000     -0.19000     -0.46001     -0.00000
4
Model[3]: FrequencyLabel=E';ForceConstant=2.7199 mDyne/A;ReducedMass=17.8986 AMU;FreqValue=507.8578;Frequency=507.8578 cm^-1;Mode=2;PATH=Calculation 2;FrequenciesFrequencies;IRIntensity=16.4808 KM/Mole;PATH=Calculation 2;FrequenciesFrequencies
B       0.00000      0.00000      0.00000      0.00000      0.37000      0.00000
F       0.00000      1.30111      0.00000     -0.00000      0.46001     -0.00000
F       1.12679     -0.65055      0.00000     -0.46001     -0.34000     -0.00000
F      -1.12679     -0.65055     -0.00000      0.46001     -0.34000     -0.00000
4
Model[4]: FrequencyLabel=A2";ForceConstant=3.7896 mDyne/A;ReducedMass=11.8135 AMU;FreqValue=737.8691;Frequency=737.8691 cm^-1;Mode=3;PATH=Calculation 2;FrequenciesFrequencies;IRIntensity=148.7445 KM/Mole;PATH=Calculation 2;FrequenciesFrequencies
B       0.00000      0.00000      0.00000      0.00000     -0.00000      0.95000
F       0.00000      1.30111      0.00000     -0.00000      0.00000     -0.18001
F       1.12679     -0.65055      0.00000      0.00000     -0.00000     -0.18001
F      -1.12679     -0.65055     -0.00000      0.00000      0.00000     -0.18001
4
Model[5]: FrequencyLabel=A1';ForceConstant=9.9439 mDyne/A;ReducedMass=18.9984 AMU;FreqValue=942.5271;Frequency=942.5271 cm^-1;Mode=4;PATH=Calculation 2;FrequenciesFrequencies;IRIntensity=0.0000 KM/Mole;PATH=Calculation 2;FrequenciesFrequencies
B       0.00000      0.00000      0.00000     -0.00000      0.00000     -0.00000
F       0.00000      1.30111      0.00000      0.00000      0.58000      0.00000
F       1.12679     -0.65055      0.00000      0.50000     -0.29000      0.00000
F      -1.12679     -0.65055     -0.00000     -0.50000     -0.29000      0.00000
4
Model[6]: FrequencyLabel=E';ForceConstant=17.9423 mDyne/A;ReducedMass=12.2829 AMU;FreqValue=1574.5787;Frequency=1574.5787 cm^-1;Mode=5;PATH=Calculation 2;FrequenciesFrequencies;IRIntensity=484.5663 KM/Mole;PATH=Calculation 2;FrequenciesFrequencies
B       0.00000      0.00000      0.00000     -0.00000      0.92000      0.00000
F       0.00000      1.30111      0.00000      0.00000     -0.32000     -0.00000
F       1.12679     -0.65055      0.00000      0.13000     -0.10000     -0.00000
F      -1.12679     -0.65055     -0.00000     -0.13000     -0.10000     -0.00000
4
Model[7]: FrequencyLabel=E';ForceConstant=17.9423 mDyne/A;ReducedMass=12.2829 AMU;FreqValue=1574.5787;Frequency=1574.5787 cm^-1;Mode=6;PATH=Calculation 2;FrequenciesFrequencies;IRIntensity=484.5663 KM/Mole;PATH=Calculation 2;FrequenciesFrequencies
B       0.00000      0.00000      0.00000      0.92000      0.00000      0.00000
F       0.00000      1.30111      0.00000     -0.03000     -0.00000     -0.00000
F       1.12679     -0.65055      0.00000     -0.25000      0.13000     -0.00000
F      -1.12679     -0.65055     -0.00000     -0.25000     -0.13000     -0.00000
</ModelData>
</Models>
##$PEAKS=
<Peaks type="RAMAN" xUnitsExpected="1/cm"  >
<PeakData id="1" title="1 (~1575 cm-1)" peakShape="broad" model="2.7" xMax="1590" xMin="1560"    />
<PeakData id="2" title="2 (~940 cm-1)" peakShape="broad" model="2.6" xMax="960" xMin="920"    />
<PeakData id="3" title="3 inactive (~740 cm-1)" peakShape="broad" model="2.5" xMax="760" xMin="720"    />
<PeakData id="4" title="4 (~510 cm-1)" peakShape="broad" model="2.4" xMax="530" xMin="490"    />
</Peaks>
##XUNITS=1/CM
##YUNITS=RAMAN INTENSITY
##XFACTOR= 1
##YFACTOR= 8.001319E-07
##FIRSTX= 1.774579E+03
##FIRSTY= 0
##LASTX= 3.078578E+02
##NPOINTS= 2001
##MINY= 0
##MAXY= 8.001319E-01
##XYDATA= (X++(Y..Y))
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307.8578@  $$checkpoint
##END=$$ End of the RAMAN BF3 BLOCK
##TITLE= B(OH)3
##JCAMP-DX= 5.01
##DATA TYPE= INFRARED SPECTRUM
##DATA CLASS= XYDATA
##BLOCK ID=3
##ORIGIN= Department of Chemistry, UWI, JAMAICA
##OWNER= public domain
##LONGDATE= 2012/02/18 12:32:26.0301 -0500 $$ export date from JSpecView
##SPECTROMETER/DATA SYSTEM= from scan
##$MODELS=
<Models>
<ModelData id="IB(OH)3" type="MOL">
B(OH)3.mol
__Jmol-14_02271911103D 1   1.00000     0.00000     0
Jmol version 14.29.31  2019-01-29 15:30 EXTRACT: ({0:6})
  7  6  0  0  0  0            999 V2000
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    0.0000    1.5300    0.0000 O   0  0  0  0  0  0
   -0.9093    2.0550    0.0000 H   0  0  0  0  0  0
   -1.3250   -0.7650    0.0000 O   0  0  0  0  0  0
   -1.3250   -1.8150    0.0000 H   0  0  0  0  0  0
    1.3250   -0.7650    0.0000 O   0  0  0  0  0  0
    2.2344   -0.2400   -0.0000 H   0  0  0  0  0  0
  1  6  1  0  0  0
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  3  2  1  0  0  0
  4  5  1  0  0  0
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  6  7  1  0  0  0
M  END
</ModelData>
<ModelData id="3" type="XYZVIB" baseModel="IB(OH)3" vibrationScale=".5">
7
Model[1]: PATH=Calculation 1;Standard;Energy=-251.08131;Range=M.O.s;NFock==Conv=0.41D-08;E(RHF)=-251.081320805 A.U.;PATH=Calculation 1;Standard
B       0.00000      0.00000      0.00000
O       0.00000      1.53000      0.00000
H      -0.90933      2.05500      0.00000
O      -1.32502     -0.76500      0.00000
H      -1.32502     -1.81500      0.00000
O       1.32502     -0.76500      0.00000
H       2.23435     -0.24000     -0.00000
7
Model[2]: FrequencyLabel=E';ForceConstant=0.8211 mDyne/A;ReducedMass=7.0847 AMU;FreqValue=443.5276;Frequency=443.5276 cm^-1;Mode=1;PATH=Calculation 1;FrequenciesFrequencies;IRIntensity=13.8494 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies
B       0.00000      0.00000      0.00000     -0.04000      0.04000      0.00000
O       0.00000      1.53000      0.00000     -0.09000      0.35000     -0.00000
H      -0.90933      2.05500      0.00000     -0.12000      0.31000     -0.00000
O      -1.32502     -0.76500      0.00000      0.36001     -0.10000     -0.00000
H      -1.32502     -1.81500      0.00000      0.51000     -0.09000      0.00000
O       1.32502     -0.76500      0.00000     -0.26000     -0.26000     -0.00000
H       2.23435     -0.24000     -0.00000     -0.16000     -0.43000     -0.00000
7
Model[3]: FrequencyLabel=E';ForceConstant=0.8211 mDyne/A;ReducedMass=7.0847 AMU;FreqValue=443.5276;Frequency=443.5276 cm^-1;Mode=2;PATH=Calculation 1;FrequenciesFrequencies;IRIntensity=13.8494 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies
B       0.00000      0.00000      0.00000     -0.04000     -0.04000     -0.00000
O       0.00000      1.53000      0.00000      0.36001      0.10000      0.00000
H      -0.90933      2.05500      0.00000      0.45000      0.28000      0.00000
O      -1.32502     -0.76500      0.00000     -0.09000     -0.35000      0.00000
H      -1.32502     -1.81500      0.00000      0.05000     -0.35000      0.00000
O       1.32502     -0.76500      0.00000     -0.25000      0.26000      0.00000
H       2.23435     -0.24000     -0.00000     -0.29000      0.31000      0.00000
7
Model[4]: FrequencyLabel=A';ForceConstant=1.5118 mDyne/A;ReducedMass=8.6443 AMU;FreqValue=544.8204;Frequency=544.8204 cm^-1;Mode=3;PATH=Calculation 1;FrequenciesFrequencies;IRIntensity=0.0000 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies
B       0.00000      0.00000      0.00000     -0.00000     -0.00000     -0.00000
O       0.00000      1.53000      0.00000     -0.01000      0.41000      0.00000
H      -0.90933      2.05500      0.00000     -0.04000      0.40000     -0.00000
O      -1.32502     -0.76500      0.00000     -0.35000     -0.22000      0.00000
H      -1.32502     -1.81500      0.00000     -0.33001     -0.24000     -0.00000
O       1.32502     -0.76500      0.00000      0.36001     -0.20001      0.00000
H       2.23435     -0.24000     -0.00000      0.37000     -0.17000     -0.00000
7
Model[5]: FrequencyLabel=A";ForceConstant=4.1118 mDyne/A;ReducedMass=11.1285 AMU;FreqValue=791.9002;Frequency=791.9002 cm^-1;Mode=4;PATH=Calculation 1;FrequenciesFrequencies;IRIntensity=114.9670 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies
B       0.00000      0.00000      0.00000     -0.00000     -0.00000      0.91001
O       0.00000      1.53000      0.00000      0.00000     -0.00000     -0.20001
H      -0.90933      2.05500      0.00000      0.00000      0.00000     -0.13000
O      -1.32502     -0.76500      0.00000      0.00000      0.00000     -0.20001
H      -1.32502     -1.81500      0.00000      0.00000      0.00000     -0.13000
O       1.32502     -0.76500      0.00000      0.00000      0.00000     -0.20001
H       2.23435     -0.24000     -0.00000     -0.00000      0.00000     -0.13000
7
Model[6]: FrequencyLabel=E';ForceConstant=3.0219 mDyne/A;ReducedMass=6.6251 AMU;FreqValue=879.8615;Frequency=879.8615 cm^-1;Mode=5;PATH=Calculation 1;FrequenciesFrequencies;IRIntensity=418.6156 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies
B       0.00000      0.00000      0.00000      0.59000      0.34000      0.00000
O       0.00000      1.53000      0.00000     -0.09000     -0.04000     -0.00000
H      -0.90933      2.05500      0.00000     -0.27001     -0.39000     -0.00000
O      -1.32502     -0.76500      0.00000     -0.14000     -0.10000     -0.00000
H      -1.32502     -1.81500      0.00000     -0.02000     -0.11000     -0.00000
O       1.32502     -0.76500      0.00000     -0.16000     -0.03000     -0.00000
H       2.23435     -0.24000     -0.00000      0.10000     -0.47000     -0.00000
7
Model[7]: FrequencyLabel=E';ForceConstant=3.0219 mDyne/A;ReducedMass=6.6251 AMU;FreqValue=879.8615;Frequency=879.8615 cm^-1;Mode=6;PATH=Calculation 1;FrequenciesFrequencies;IRIntensity=418.6154 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies
B       0.00000      0.00000      0.00000     -0.34000      0.59000     -0.00000
O       0.00000      1.53000      0.00000      0.07000     -0.17000      0.00000
H      -0.90933      2.05500      0.00000      0.25000      0.14000      0.00000
O      -1.32502     -0.76500      0.00000      0.01000     -0.12000     -0.00000
H      -1.32502     -1.81500      0.00000      0.54000     -0.11000      0.00000
O       1.32502     -0.76500      0.00000      0.09000     -0.10000      0.00000
H       2.23435     -0.24000     -0.00000      0.18001     -0.23001     -0.00000
7
Model[8]: FrequencyLabel=E";ForceConstant=0.8293 mDyne/A;ReducedMass=1.1351 AMU;FreqValue=1113.5696;Frequency=1113.5696 cm^-1;Mode=7;PATH=Calculation 1;FrequenciesFrequencies;IRIntensity=0.0000 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies
B       0.00000      0.00000      0.00000      0.00000      0.00000      0.00000
O       0.00000      1.53000      0.00000     -0.00000     -0.00000     -0.02000
H      -0.90933      2.05500      0.00000     -0.00000     -0.00000     -0.08000
O      -1.32502     -0.76500      0.00000      0.00000     -0.00000      0.07000
H      -1.32502     -1.81500      0.00000     -0.00000     -0.00000     -0.66001
O       1.32502     -0.76500      0.00000      0.00000     -0.00000     -0.05000
H       2.23435     -0.24000     -0.00000     -0.00000      0.00000      0.74000
7
Model[9]: FrequencyLabel=E";ForceConstant=0.8293 mDyne/A;ReducedMass=1.1351 AMU;FreqValue=1113.5696;Frequency=1113.5696 cm^-1;Mode=8;PATH=Calculation 1;FrequenciesFrequencies;IRIntensity=0.0000 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies
B       0.00000      0.00000      0.00000     -0.00000      0.00000     -0.00000
O       0.00000      1.53000      0.00000     -0.00000     -0.00000     -0.07000
H      -0.90933      2.05500      0.00000      0.00000      0.00000      0.81000
O      -1.32502     -0.76500      0.00000      0.00000     -0.00000      0.02000
H      -1.32502     -1.81500      0.00000     -0.00000     -0.00000     -0.48000
O       1.32502     -0.76500      0.00000     -0.00000      0.00000      0.06000
H       2.23435     -0.24000     -0.00000      0.00000     -0.00000     -0.33001
7
Model[10]: FrequencyLabel=A";ForceConstant=0.7785 mDyne/A;ReducedMass=1.0606 AMU;FreqValue=1116.1386;Frequency=1116.1386 cm^-1;Mode=9;PATH=Calculation 1;FrequenciesFrequencies;IRIntensity=475.2508 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies
B       0.00000      0.00000      0.00000      0.00000     -0.00000     -0.01000
O       0.00000      1.53000      0.00000     -0.00000      0.00000     -0.03000
H      -0.90933      2.05500      0.00000     -0.00000     -0.00000      0.58000
O      -1.32502     -0.76500      0.00000     -0.00000      0.00000     -0.03000
H      -1.32502     -1.81500      0.00000      0.00000      0.00000      0.58000
O       1.32502     -0.76500      0.00000     -0.00000     -0.00000     -0.03000
H       2.23435     -0.24000     -0.00000     -0.00000      0.00000      0.58000
7
Model[11]: FrequencyLabel=A';ForceConstant=1.2940 mDyne/A;ReducedMass=1.1297 AMU;FreqValue=1394.3227;Frequency=1394.3227 cm^-1;Mode=10;PATH=Calculation 1;FrequenciesFrequencies;IRIntensity=0.0000 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies
B       0.00000      0.00000      0.00000     -0.00000      0.00000     -0.00000
O       0.00000      1.53000      0.00000      0.04000      0.03000     -0.00000
H      -0.90933      2.05500      0.00000     -0.27001     -0.51000      0.00000
O      -1.32502     -0.76500      0.00000     -0.05000      0.02000      0.00000
H      -1.32502     -1.81500      0.00000      0.57000      0.02000     -0.00000
O       1.32502     -0.76500      0.00000      0.01000     -0.05000      0.00000
H       2.23435     -0.24000     -0.00000     -0.30001      0.49001     -0.00000
7
Model[12]: FrequencyLabel=E';ForceConstant=1.4128 mDyne/A;ReducedMass=1.1657 AMU;FreqValue=1434.2137;Frequency=1434.2137 cm^-1;Mode=11;PATH=Calculation 1;FrequenciesFrequencies;IRIntensity=312.1214 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies
B       0.00000      0.00000      0.00000      0.07000      0.03000      0.00000
O       0.00000      1.53000      0.00000     -0.05000     -0.04000      0.00000
H      -0.90933      2.05500      0.00000      0.33001      0.60001     -0.00000
O      -1.32502     -0.76500      0.00000     -0.00000     -0.00000     -0.00000
H      -1.32502     -1.81500      0.00000     -0.04000     -0.00000      0.00000
O       1.32502     -0.76500      0.00000      0.01000     -0.06000      0.00000
H       2.23435     -0.24000     -0.00000     -0.38000      0.61000     -0.00000
7
Model[13]: FrequencyLabel=E';ForceConstant=1.4128 mDyne/A;ReducedMass=1.1657 AMU;FreqValue=1434.2137;Frequency=1434.2137 cm^-1;Mode=12;PATH=Calculation 1;FrequenciesFrequencies;IRIntensity=312.1214 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies
B       0.00000      0.00000      0.00000      0.03000     -0.07000      0.00000
O       0.00000      1.53000      0.00000     -0.03000     -0.02000     -0.00000
H      -0.90933      2.05500      0.00000      0.21000      0.38000     -0.00000
O      -1.32502     -0.76500      0.00000     -0.06000      0.03000      0.00000
H      -1.32502     -1.81500      0.00000      0.81000      0.02000     -0.00000
O       1.32502     -0.76500      0.00000     -0.01000      0.03000     -0.00000
H       2.23435     -0.24000     -0.00000      0.20001     -0.32000      0.00000
7
Model[14]: FrequencyLabel=E';ForceConstant=5.1444 mDyne/A;ReducedMass=1.0666 AMU;FreqValue=2861.1435;Frequency=2861.1435 cm^-1;Mode=13;PATH=Calculation 1;FrequenciesFrequencies;IRIntensity=143.8248 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies
B       0.00000      0.00000      0.00000     -0.00000     -0.00000     -0.00000
O       0.00000      1.53000      0.00000     -0.02000      0.01000     -0.00000
H      -0.90933      2.05500      0.00000      0.31000     -0.18001      0.00000
O      -1.32502     -0.76500      0.00000     -0.00000     -0.03000      0.00000
H      -1.32502     -1.81500      0.00000      0.00000      0.45000     -0.00000
O       1.32502     -0.76500      0.00000     -0.04000     -0.02000     -0.00000
H       2.23435     -0.24000     -0.00000      0.71000      0.40000      0.00000
7
Model[15]: FrequencyLabel=E';ForceConstant=5.1444 mDyne/A;ReducedMass=1.0666 AMU;FreqValue=2861.1435;Frequency=2861.1435 cm^-1;Mode=14;PATH=Calculation 1;FrequenciesFrequencies;IRIntensity=143.8248 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies
B       0.00000      0.00000      0.00000      0.00000     -0.00000      0.00000
O       0.00000      1.53000      0.00000      0.04000     -0.02000      0.00000
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O      -1.32502     -0.76500      0.00000     -0.00000     -0.04000      0.00000
H      -1.32502     -1.81500      0.00000      0.00000      0.68000     -0.00000
O       1.32502     -0.76500      0.00000      0.00000      0.00000      0.00000
H       2.23435     -0.24000     -0.00000     -0.05000     -0.03000     -0.00000
7
Model[16]: FrequencyLabel=A';ForceConstant=5.1749 mDyne/A;ReducedMass=1.0697 AMU;FreqValue=2865.4998;Frequency=2865.4998 cm^-1;Mode=15;PATH=Calculation 1;FrequenciesFrequencies;IRIntensity=0.0000 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies
B       0.00000      0.00000      0.00000     -0.00000     -0.00000      0.00000
O       0.00000      1.53000      0.00000     -0.03000      0.02000     -0.00000
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O       1.32502     -0.76500      0.00000      0.03000      0.02000      0.00000
H       2.23435     -0.24000     -0.00000     -0.50000     -0.29000     -0.00000
</ModelData>
</Models>
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<PeakData id="3" title="3 (~1395 cm-1)" peakShape="broad" model="3.11" xMax="1410" xMin="1380"    />
<PeakData id="4" title="4 (~1115 cm-1)" peakShape="broad" model="3.10" xMax="1130" xMin="1100"    />
<PeakData id="5" title="5 (~880 cm-1)" peakShape="broad" model="3.6" xMax="900" xMin="860"    />
<PeakData id="6" title="6 (~790 cm-1)" peakShape="broad" model="3.5" xMax="810" xMin="770"    />
<PeakData id="7" title="7 (~440 cm-1)" peakShape="broad" model="3.2" xMax="460" xMin="420"    />
</Peaks>
##XUNITS= 1/CM
##YUNITS= TRANSMITTANCE
##XFACTOR= 1
##YFACTOR= 9.999000E-07
##FIRSTX= 3.064089E+03
##FIRSTY= 1
##LASTX= 2.435277E+02
##NPOINTS= 2000
##MINY= 1.000000E-04
##MAXY= 1
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##END= $$ end of B(OH)3
##TITLE=Raman of B(OH)3 $$ 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= Gaussian simulation from WebMO.net
##$MODELS=
<Models>
<ModelData id="RB(OH)3" type="MOL">
B(OH)3.mol
__Jmol-14_02271911103D 1   1.00000     0.00000     0
Jmol version 14.29.31  2019-01-29 15:30 EXTRACT: ({0:6})
  7  6  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 B   0  0  0  0  0  0
    0.0000    1.5300    0.0000 O   0  0  0  0  0  0
   -0.9093    2.0550    0.0000 H   0  0  0  0  0  0
   -1.3250   -0.7650    0.0000 O   0  0  0  0  0  0
   -1.3250   -1.8150    0.0000 H   0  0  0  0  0  0
    1.3250   -0.7650    0.0000 O   0  0  0  0  0  0
    2.2344   -0.2400   -0.0000 H   0  0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  3  2  1  0  0  0
  4  5  1  0  0  0
  4  1  1  0  0  0
  6  7  1  0  0  0
M  END
</ModelData>
<ModelData id="4" type="XYZVIB" baseModel="RB(OH)3" vibrationScale=".5">
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Model[1]: PATH=Calculation 1;Standard;Energy=-251.08131;Range=M.O.s;NFock==Conv=0.41D-08;E(RHF)=-251.081320805 A.U.;PATH=Calculation 1;Standard
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O       0.00000      1.53000      0.00000
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O      -1.32502     -0.76500      0.00000
H      -1.32502     -1.81500      0.00000
O       1.32502     -0.76500      0.00000
H       2.23435     -0.24000     -0.00000
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Model[2]: FrequencyLabel=E';ForceConstant=0.8211 mDyne/A;ReducedMass=7.0847 AMU;FreqValue=443.5276;Frequency=443.5276 cm^-1;Mode=1;PATH=Calculation 1;FrequenciesFrequencies;IRIntensity=13.8494 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies
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O       0.00000      1.53000      0.00000     -0.09000      0.35000     -0.00000
H      -0.90933      2.05500      0.00000     -0.12000      0.31000     -0.00000
O      -1.32502     -0.76500      0.00000      0.36001     -0.10000     -0.00000
H      -1.32502     -1.81500      0.00000      0.51000     -0.09000      0.00000
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H       2.23435     -0.24000     -0.00000     -0.16000     -0.43000     -0.00000
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Model[3]: FrequencyLabel=E';ForceConstant=0.8211 mDyne/A;ReducedMass=7.0847 AMU;FreqValue=443.5276;Frequency=443.5276 cm^-1;Mode=2;PATH=Calculation 1;FrequenciesFrequencies;IRIntensity=13.8494 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies
B       0.00000      0.00000      0.00000     -0.04000     -0.04000     -0.00000
O       0.00000      1.53000      0.00000      0.36001      0.10000      0.00000
H      -0.90933      2.05500      0.00000      0.45000      0.28000      0.00000
O      -1.32502     -0.76500      0.00000     -0.09000     -0.35000      0.00000
H      -1.32502     -1.81500      0.00000      0.05000     -0.35000      0.00000
O       1.32502     -0.76500      0.00000     -0.25000      0.26000      0.00000
H       2.23435     -0.24000     -0.00000     -0.29000      0.31000      0.00000
7
Model[4]: FrequencyLabel=A';ForceConstant=1.5118 mDyne/A;ReducedMass=8.6443 AMU;FreqValue=544.8204;Frequency=544.8204 cm^-1;Mode=3;PATH=Calculation 1;FrequenciesFrequencies;IRIntensity=0.0000 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies
B       0.00000      0.00000      0.00000     -0.00000     -0.00000     -0.00000
O       0.00000      1.53000      0.00000     -0.01000      0.41000      0.00000
H      -0.90933      2.05500      0.00000     -0.04000      0.40000     -0.00000
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H      -1.32502     -1.81500      0.00000     -0.33001     -0.24000     -0.00000
O       1.32502     -0.76500      0.00000      0.36001     -0.20001      0.00000
H       2.23435     -0.24000     -0.00000      0.37000     -0.17000     -0.00000
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Model[5]: FrequencyLabel=A";ForceConstant=4.1118 mDyne/A;ReducedMass=11.1285 AMU;FreqValue=791.9002;Frequency=791.9002 cm^-1;Mode=4;PATH=Calculation 1;FrequenciesFrequencies;IRIntensity=114.9670 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies
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O       0.00000      1.53000      0.00000      0.00000     -0.00000     -0.20001
H      -0.90933      2.05500      0.00000      0.00000      0.00000     -0.13000
O      -1.32502     -0.76500      0.00000      0.00000      0.00000     -0.20001
H      -1.32502     -1.81500      0.00000      0.00000      0.00000     -0.13000
O       1.32502     -0.76500      0.00000      0.00000      0.00000     -0.20001
H       2.23435     -0.24000     -0.00000     -0.00000      0.00000     -0.13000
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Model[6]: FrequencyLabel=E';ForceConstant=3.0219 mDyne/A;ReducedMass=6.6251 AMU;FreqValue=879.8615;Frequency=879.8615 cm^-1;Mode=5;PATH=Calculation 1;FrequenciesFrequencies;IRIntensity=418.6156 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies
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O       0.00000      1.53000      0.00000     -0.09000     -0.04000     -0.00000
H      -0.90933      2.05500      0.00000     -0.27001     -0.39000     -0.00000
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H      -1.32502     -1.81500      0.00000     -0.02000     -0.11000     -0.00000
O       1.32502     -0.76500      0.00000     -0.16000     -0.03000     -0.00000
H       2.23435     -0.24000     -0.00000      0.10000     -0.47000     -0.00000
7
Model[7]: FrequencyLabel=E';ForceConstant=3.0219 mDyne/A;ReducedMass=6.6251 AMU;FreqValue=879.8615;Frequency=879.8615 cm^-1;Mode=6;PATH=Calculation 1;FrequenciesFrequencies;IRIntensity=418.6154 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies
B       0.00000      0.00000      0.00000     -0.34000      0.59000     -0.00000
O       0.00000      1.53000      0.00000      0.07000     -0.17000      0.00000
H      -0.90933      2.05500      0.00000      0.25000      0.14000      0.00000
O      -1.32502     -0.76500      0.00000      0.01000     -0.12000     -0.00000
H      -1.32502     -1.81500      0.00000      0.54000     -0.11000      0.00000
O       1.32502     -0.76500      0.00000      0.09000     -0.10000      0.00000
H       2.23435     -0.24000     -0.00000      0.18001     -0.23001     -0.00000
7
Model[8]: FrequencyLabel=E";ForceConstant=0.8293 mDyne/A;ReducedMass=1.1351 AMU;FreqValue=1113.5696;Frequency=1113.5696 cm^-1;Mode=7;PATH=Calculation 1;FrequenciesFrequencies;IRIntensity=0.0000 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies
B       0.00000      0.00000      0.00000      0.00000      0.00000      0.00000
O       0.00000      1.53000      0.00000     -0.00000     -0.00000     -0.02000
H      -0.90933      2.05500      0.00000     -0.00000     -0.00000     -0.08000
O      -1.32502     -0.76500      0.00000      0.00000     -0.00000      0.07000
H      -1.32502     -1.81500      0.00000     -0.00000     -0.00000     -0.66001
O       1.32502     -0.76500      0.00000      0.00000     -0.00000     -0.05000
H       2.23435     -0.24000     -0.00000     -0.00000      0.00000      0.74000
7
Model[9]: FrequencyLabel=E";ForceConstant=0.8293 mDyne/A;ReducedMass=1.1351 AMU;FreqValue=1113.5696;Frequency=1113.5696 cm^-1;Mode=8;PATH=Calculation 1;FrequenciesFrequencies;IRIntensity=0.0000 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies
B       0.00000      0.00000      0.00000     -0.00000      0.00000     -0.00000
O       0.00000      1.53000      0.00000     -0.00000     -0.00000     -0.07000
H      -0.90933      2.05500      0.00000      0.00000      0.00000      0.81000
O      -1.32502     -0.76500      0.00000      0.00000     -0.00000      0.02000
H      -1.32502     -1.81500      0.00000     -0.00000     -0.00000     -0.48000
O       1.32502     -0.76500      0.00000     -0.00000      0.00000      0.06000
H       2.23435     -0.24000     -0.00000      0.00000     -0.00000     -0.33001
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Model[10]: FrequencyLabel=A";ForceConstant=0.7785 mDyne/A;ReducedMass=1.0606 AMU;FreqValue=1116.1386;Frequency=1116.1386 cm^-1;Mode=9;PATH=Calculation 1;FrequenciesFrequencies;IRIntensity=475.2508 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies
B       0.00000      0.00000      0.00000      0.00000     -0.00000     -0.01000
O       0.00000      1.53000      0.00000     -0.00000      0.00000     -0.03000
H      -0.90933      2.05500      0.00000     -0.00000     -0.00000      0.58000
O      -1.32502     -0.76500      0.00000     -0.00000      0.00000     -0.03000
H      -1.32502     -1.81500      0.00000      0.00000      0.00000      0.58000
O       1.32502     -0.76500      0.00000     -0.00000     -0.00000     -0.03000
H       2.23435     -0.24000     -0.00000     -0.00000      0.00000      0.58000
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Model[11]: FrequencyLabel=A';ForceConstant=1.2940 mDyne/A;ReducedMass=1.1297 AMU;FreqValue=1394.3227;Frequency=1394.3227 cm^-1;Mode=10;PATH=Calculation 1;FrequenciesFrequencies;IRIntensity=0.0000 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies
B       0.00000      0.00000      0.00000     -0.00000      0.00000     -0.00000
O       0.00000      1.53000      0.00000      0.04000      0.03000     -0.00000
H      -0.90933      2.05500      0.00000     -0.27001     -0.51000      0.00000
O      -1.32502     -0.76500      0.00000     -0.05000      0.02000      0.00000
H      -1.32502     -1.81500      0.00000      0.57000      0.02000     -0.00000
O       1.32502     -0.76500      0.00000      0.01000     -0.05000      0.00000
H       2.23435     -0.24000     -0.00000     -0.30001      0.49001     -0.00000
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Model[12]: FrequencyLabel=E';ForceConstant=1.4128 mDyne/A;ReducedMass=1.1657 AMU;FreqValue=1434.2137;Frequency=1434.2137 cm^-1;Mode=11;PATH=Calculation 1;FrequenciesFrequencies;IRIntensity=312.1214 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies
B       0.00000      0.00000      0.00000      0.07000      0.03000      0.00000
O       0.00000      1.53000      0.00000     -0.05000     -0.04000      0.00000
H      -0.90933      2.05500      0.00000      0.33001      0.60001     -0.00000
O      -1.32502     -0.76500      0.00000     -0.00000     -0.00000     -0.00000
H      -1.32502     -1.81500      0.00000     -0.04000     -0.00000      0.00000
O       1.32502     -0.76500      0.00000      0.01000     -0.06000      0.00000
H       2.23435     -0.24000     -0.00000     -0.38000      0.61000     -0.00000
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Model[13]: FrequencyLabel=E';ForceConstant=1.4128 mDyne/A;ReducedMass=1.1657 AMU;FreqValue=1434.2137;Frequency=1434.2137 cm^-1;Mode=12;PATH=Calculation 1;FrequenciesFrequencies;IRIntensity=312.1214 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies
B       0.00000      0.00000      0.00000      0.03000     -0.07000      0.00000
O       0.00000      1.53000      0.00000     -0.03000     -0.02000     -0.00000
H      -0.90933      2.05500      0.00000      0.21000      0.38000     -0.00000
O      -1.32502     -0.76500      0.00000     -0.06000      0.03000      0.00000
H      -1.32502     -1.81500      0.00000      0.81000      0.02000     -0.00000
O       1.32502     -0.76500      0.00000     -0.01000      0.03000     -0.00000
H       2.23435     -0.24000     -0.00000      0.20001     -0.32000      0.00000
7
Model[14]: FrequencyLabel=E';ForceConstant=5.1444 mDyne/A;ReducedMass=1.0666 AMU;FreqValue=2861.1435;Frequency=2861.1435 cm^-1;Mode=13;PATH=Calculation 1;FrequenciesFrequencies;IRIntensity=143.8248 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies
B       0.00000      0.00000      0.00000     -0.00000     -0.00000     -0.00000
O       0.00000      1.53000      0.00000     -0.02000      0.01000     -0.00000
H      -0.90933      2.05500      0.00000      0.31000     -0.18001      0.00000
O      -1.32502     -0.76500      0.00000     -0.00000     -0.03000      0.00000
H      -1.32502     -1.81500      0.00000      0.00000      0.45000     -0.00000
O       1.32502     -0.76500      0.00000     -0.04000     -0.02000     -0.00000
H       2.23435     -0.24000     -0.00000      0.71000      0.40000      0.00000
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Model[15]: FrequencyLabel=E';ForceConstant=5.1444 mDyne/A;ReducedMass=1.0666 AMU;FreqValue=2861.1435;Frequency=2861.1435 cm^-1;Mode=14;PATH=Calculation 1;FrequenciesFrequencies;IRIntensity=143.8248 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies
B       0.00000      0.00000      0.00000      0.00000     -0.00000      0.00000
O       0.00000      1.53000      0.00000      0.04000     -0.02000      0.00000
H      -0.90933      2.05500      0.00000     -0.63000      0.37000     -0.00000
O      -1.32502     -0.76500      0.00000     -0.00000     -0.04000      0.00000
H      -1.32502     -1.81500      0.00000      0.00000      0.68000     -0.00000
O       1.32502     -0.76500      0.00000      0.00000      0.00000      0.00000
H       2.23435     -0.24000     -0.00000     -0.05000     -0.03000     -0.00000
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Model[16]: FrequencyLabel=A';ForceConstant=5.1749 mDyne/A;ReducedMass=1.0697 AMU;FreqValue=2865.4998;Frequency=2865.4998 cm^-1;Mode=15;PATH=Calculation 1;FrequenciesFrequencies;IRIntensity=0.0000 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies
B       0.00000      0.00000      0.00000     -0.00000     -0.00000      0.00000
O       0.00000      1.53000      0.00000     -0.03000      0.02000     -0.00000
H      -0.90933      2.05500      0.00000      0.50000     -0.29000      0.00000
O      -1.32502     -0.76500      0.00000     -0.00000     -0.04000     -0.00000
H      -1.32502     -1.81500      0.00000      0.00000      0.58000     -0.00000
O       1.32502     -0.76500      0.00000      0.03000      0.02000      0.00000
H       2.23435     -0.24000     -0.00000     -0.50000     -0.29000     -0.00000
</ModelData>
</Models>
##$PEAKS=
<Peaks type="RAMAN" xUnitsExpected="1/cm"  >
<PeakData id="1" title="1 (~2865 cm-1)" peakShape="broad" model="4.16" xMax="2880" xMin="2863"    />
<PeakData id="2" title="2 (~2860 cm-1)" peakShape="broad" model="4.14" xMax="2862" xMin="2840"    />
<PeakData id="3" title="3 (~1435 cm-1)" peakShape="broad" model="4.12" xMax="1450" xMin="1420"    />
<PeakData id="4" title="4 (~1395 cm-1)" peakShape="broad" model="4.11" xMax="1410" xMin="1380"    />
<PeakData id="5" title="5 (~1115 cm-1)" peakShape="broad" model="4.8" xMax="1130" xMin="1100"    />
<PeakData id="6" title="6 (~880 cm-1)" peakShape="broad" model="4.6" xMax="895" xMin="865"    />
<PeakData id="7" title="7 (~545 cm-1)" peakShape="broad" model="4.4" xMax="560" xMin="530"    />
<PeakData id="8" title="8 (~445 cm-1)" peakShape="broad" model="4.2" xMax="460" xMin="430"    />
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##END=$$ End of RAMAN of B(OH)3
##TITLE= B(CN)3
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##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
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Model[1]: PATH=Calculation 1;Input;Energy=NaN;Range=M.O.s;NFock==Conv=0.43D-08;E(RHF)=-301.631021355 A.U.;PATH=Calculation 1;Input
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N       2.31570     -1.33620      0.00000
C      -1.33048     -0.76860      0.00000
N      -2.31503     -1.33736      0.00000
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Model[2]: PATH=Calculation 1;Standard;Energy=-301.631;Range=M.O.s;NFock==Conv=0.43D-08;E(RHF)=-301.631021355 A.U.;PATH=Calculation 1;Standard
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Model[3]: FrequencyLabel=E';ForceConstant=0.1305 mDyne/A;ReducedMass=13.5325 AMU;FreqValue=127.9434;Frequency=127.9434 cm^-1;Mode=1;PATH=Calculation 1;FrequenciesFrequencies;IRIntensity=9.5191 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies
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Model[4]: FrequencyLabel=E';ForceConstant=0.1305 mDyne/A;ReducedMass=13.5325 AMU;FreqValue=127.9435;Frequency=127.9435 cm^-1;Mode=2;PATH=Calculation 1;FrequenciesFrequencies;IRIntensity=9.5191 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies
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C      -1.33067     -0.76826     -0.00000     -0.21000     -0.12000     -0.00000
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C       1.33067     -0.76826      0.00000     -0.21000      0.12000     -0.00000
N       2.31537     -1.33678      0.00000     -0.04000      0.41000      0.00000
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Model[5]: FrequencyLabel=A2";ForceConstant=0.1871 mDyne/A;ReducedMass=12.6305 AMU;FreqValue=158.5595;Frequency=158.5595 cm^-1;Mode=3;PATH=Calculation 1;FrequenciesFrequencies;IRIntensity=41.5102 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies
B       0.00000      0.00000      0.00000     -0.00000      0.00000      0.54000
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N       2.31537     -1.33678      0.00000     -0.00000      0.00000     -0.39000
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Model[6]: FrequencyLabel=E";ForceConstant=0.7301 mDyne/A;ReducedMass=12.3910 AMU;FreqValue=316.2432;Frequency=316.2432 cm^-1;Mode=4;PATH=Calculation 1;FrequenciesFrequencies;IRIntensity=0.0000 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies
B       0.00000      0.00000      0.00000     -0.00000      0.00000      0.00000
C       0.00000      1.53653     -0.00000     -0.00000      0.00000     -0.38000
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C       1.33067     -0.76826      0.00000      0.00000      0.00000      0.73000
N       2.31537     -1.33678      0.00000     -0.00000     -0.00000     -0.36001
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Model[7]: FrequencyLabel=E";ForceConstant=0.7301 mDyne/A;ReducedMass=12.3910 AMU;FreqValue=316.2432;Frequency=316.2432 cm^-1;Mode=5;PATH=Calculation 1;FrequenciesFrequencies;IRIntensity=0.0000 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies
B       0.00000      0.00000      0.00000      0.00000      0.00000      0.00000
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Model[8]: FrequencyLabel=A2';ForceConstant=0.9442 mDyne/A;ReducedMass=12.3910 AMU;FreqValue=359.6226;Frequency=359.6226 cm^-1;Mode=6;PATH=Calculation 1;FrequenciesFrequencies;IRIntensity=0.0000 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies
B       0.00000      0.00000      0.00000      0.00000     -0.00000     -0.00000
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N       2.31537     -1.33678      0.00000      0.13000      0.22000     -0.00000
7
Model[9]: FrequencyLabel=E';ForceConstant=2.2745 mDyne/A;ReducedMass=12.2694 AMU;FreqValue=560.9308;Frequency=560.9308 cm^-1;Mode=7;PATH=Calculation 1;FrequenciesFrequencies;IRIntensity=3.0373 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies
B       0.00000      0.00000      0.00000     -0.03000      0.00000     -0.00000
C       0.00000      1.53653     -0.00000      0.73000      0.00000     -0.00000
N       0.00000      2.67355     -0.00000     -0.18001      0.00000      0.00000
C      -1.33067     -0.76826     -0.00000      0.02000     -0.41000     -0.00000
N      -2.31537     -1.33678     -0.00000     -0.22000     -0.02000      0.00000
C       1.33067     -0.76826      0.00000      0.02000      0.41000      0.00000
N       2.31537     -1.33678      0.00000     -0.22000      0.02000     -0.00000
7
Model[10]: FrequencyLabel=E';ForceConstant=2.2745 mDyne/A;ReducedMass=12.2694 AMU;FreqValue=560.9309;Frequency=560.9309 cm^-1;Mode=8;PATH=Calculation 1;FrequenciesFrequencies;IRIntensity=3.0373 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies
B       0.00000      0.00000      0.00000     -0.00000     -0.03000      0.00000
C       0.00000      1.53653     -0.00000      0.00000     -0.22000      0.00000
N       0.00000      2.67355     -0.00000     -0.00000     -0.24000      0.00000
C      -1.33067     -0.76826     -0.00000     -0.41000      0.49001     -0.00000
N      -2.31537     -1.33678     -0.00000     -0.02000     -0.20001      0.00000
C       1.33067     -0.76826      0.00000      0.41000      0.49001     -0.00000
N       2.31537     -1.33678      0.00000      0.02000     -0.20001      0.00000
7
Model[11]: FrequencyLabel=A1';ForceConstant=2.4641 mDyne/A;ReducedMass=13.1110 AMU;FreqValue=564.7853;Frequency=564.7853 cm^-1;Mode=9;PATH=Calculation 1;FrequenciesFrequencies;IRIntensity=0.0000 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies
B       0.00000      0.00000      0.00000      0.00000      0.00000     -0.00000
C       0.00000      1.53653     -0.00000     -0.00000      0.39000     -0.00000
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C      -1.33067     -0.76826     -0.00000     -0.33001     -0.19000      0.00000
N      -2.31537     -1.33678     -0.00000     -0.37000     -0.21000     -0.00000
C       1.33067     -0.76826      0.00000      0.33001     -0.19000     -0.00000
N       2.31537     -1.33678      0.00000      0.37000     -0.21000      0.00000
7
Model[12]: FrequencyLabel=A2";ForceConstant=3.2219 mDyne/A;ReducedMass=11.3935 AMU;FreqValue=692.7901;Frequency=692.7901 cm^-1;Mode=10;PATH=Calculation 1;FrequenciesFrequencies;IRIntensity=35.1585 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies
B       0.00000      0.00000      0.00000      0.00000      0.00000      0.80000
C       0.00000      1.53653     -0.00000      0.00000      0.00000     -0.33001
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N       2.31537     -1.33678      0.00000      0.00000     -0.00000      0.08000
7
Model[13]: FrequencyLabel=E';ForceConstant=9.3295 mDyne/A;ReducedMass=11.4097 AMU;FreqValue=1178.0567;Frequency=1178.0567 cm^-1;Mode=11;PATH=Calculation 1;FrequenciesFrequencies;IRIntensity=299.0516 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies
B       0.00000      0.00000      0.00000      0.00000      0.91001     -0.00000
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N       2.31537     -1.33678      0.00000      0.13000     -0.05000      0.00000
7
Model[14]: FrequencyLabel=E';ForceConstant=9.3295 mDyne/A;ReducedMass=11.4097 AMU;FreqValue=1178.0567;Frequency=1178.0567 cm^-1;Mode=12;PATH=Calculation 1;FrequenciesFrequencies;IRIntensity=299.0516 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies
B       0.00000      0.00000      0.00000      0.91001     -0.00000     -0.00000
C       0.00000      1.53653     -0.00000     -0.12000      0.00000     -0.00000
N       0.00000      2.67355     -0.00000      0.03000      0.00000      0.00000
C      -1.33067     -0.76826     -0.00000     -0.14000     -0.01000     -0.00000
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N       2.31537     -1.33678      0.00000     -0.20001      0.13000     -0.00000
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Model[15]: FrequencyLabel=A1';ForceConstant=50.0071 mDyne/A;ReducedMass=12.7430 AMU;FreqValue=2580.8020;Frequency=2580.8020 cm^-1;Mode=13;PATH=Calculation 1;FrequenciesFrequencies;IRIntensity=0.0000 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies
B       0.00000      0.00000      0.00000     -0.00000     -0.00000     -0.00000
C       0.00000      1.53653     -0.00000      0.00000      0.46001     -0.00000
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C      -1.33067     -0.76826     -0.00000     -0.40000     -0.23001      0.00000
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Model[16]: FrequencyLabel=E';ForceConstant=49.9852 mDyne/A;ReducedMass=12.7153 AMU;FreqValue=2583.0446;Frequency=2583.0446 cm^-1;Mode=14;PATH=Calculation 1;FrequenciesFrequencies;IRIntensity=137.8796 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies
B       0.00000      0.00000      0.00000     -0.11000      0.00000      0.00000
C       0.00000      1.53653     -0.00000      0.00000     -0.00000      0.00000
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Model[17]: FrequencyLabel=E';ForceConstant=49.9852 mDyne/A;ReducedMass=12.7153 AMU;FreqValue=2583.0446;Frequency=2583.0446 cm^-1;Mode=15;PATH=Calculation 1;FrequenciesFrequencies;IRIntensity=137.8796 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies
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N      -2.31537     -1.33678     -0.00000     -0.21000     -0.12000      0.00000
C       1.33067     -0.76826      0.00000     -0.28000      0.16000      0.00000
N       2.31537     -1.33678      0.00000      0.21000     -0.12000     -0.00000
</ModelData>
</Models>
##$PEAKS=
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<PeakData id="3" title="3 (~690 cm-1)" peakShape="broad" model="5.12" xMax="705" xMin="675"    />
<PeakData id="4" title="4 (~560 cm-1)" peakShape="broad" model="5.9" xMax="580" xMin="540"    />
<PeakData id="5" title="5 (~160 cm-1)" peakShape="broad" model="5.5" xMax="175" xMin="145"    />
<PeakData id="6" title="6 (~130 cm-1)" peakShape="broad" model="5.3" xMax="145" xMin="115"    />
</Peaks>
##XUNITS= 1/CM
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-72.0566A000000  $$checkpoint
##END= $$ end of IR B(CN)3 Block
##TITLE=Raman of B(CN)3 $$ 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="RB(CN)3" type="MOL">
B(CN)3
__Jmol-14_02271917233D 1   1.00000     0.00000     0
Jmol version 14.29.31  2019-01-29 15:30 EXTRACT: ({0:6})
  7  6  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 B   0  0  0  0  0  0
   -0.0004    1.5365    0.0000 C   0  0  0  0  0  0
   -0.0007    2.6736    0.0000 N   0  0  0  0  0  0
    1.3309   -0.7679    0.0000 C   0  0  0  0  0  0
    2.3157   -1.3362    0.0000 N   0  0  0  0  0  0
   -1.3305   -0.7686    0.0000 C   0  0  0  0  0  0
   -2.3150   -1.3374    0.0000 N   0  0  0  0  0  0
  1  4  1  0  0  0
  2  1  1  0  0  0
  3  2  1  0  0  0
  4  5  1  0  0  0
  6  1  1  0  0  0
  7  6  1  0  0  0
M  END

</ModelData>
<ModelData id="6" type="XYZVIB" baseModel="RB(CN)3" vibrationScale=".5">
7
Model[1]: PATH=Calculation 1;Input;Energy=NaN;Range=M.O.s;NFock==Conv=0.43D-08;E(RHF)=-301.631021355 A.U.;PATH=Calculation 1;Input
B       0.00000      0.00000      0.00000
C      -0.00039      1.53653      0.00000
N      -0.00067      2.67355      0.00000
C       1.33086     -0.76793      0.00000
N       2.31570     -1.33620      0.00000
C      -1.33048     -0.76860      0.00000
N      -2.31503     -1.33736      0.00000
7
Model[2]: PATH=Calculation 1;Standard;Energy=-301.631;Range=M.O.s;NFock==Conv=0.43D-08;E(RHF)=-301.631021355 A.U.;PATH=Calculation 1;Standard
B       0.00000      0.00000      0.00000
C       0.00000      1.53653     -0.00000
N       0.00000      2.67355     -0.00000
C      -1.33067     -0.76826     -0.00000
N      -2.31537     -1.33678     -0.00000
C       1.33067     -0.76826      0.00000
N       2.31537     -1.33678      0.00000
7
Model[3]: FrequencyLabel=E';ForceConstant=0.1305 mDyne/A;ReducedMass=13.5325 AMU;FreqValue=127.9434;Frequency=127.9434 cm^-1;Mode=1;PATH=Calculation 1;FrequenciesFrequencies;IRIntensity=9.5191 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies
B       0.00000      0.00000      0.00000     -0.00000     -0.28000      0.00000
C       0.00000      1.53653     -0.00000     -0.00000     -0.28000      0.00000
N       0.00000      2.67355     -0.00000      0.00000     -0.28000     -0.00000
C      -1.33067     -0.76826     -0.00000     -0.12000     -0.07000     -0.00000
N      -2.31537     -1.33678     -0.00000     -0.41000      0.44000      0.00000
C       1.33067     -0.76826      0.00000      0.12000     -0.07000      0.00000
N       2.31537     -1.33678      0.00000      0.41000      0.44000     -0.00000
7
Model[4]: FrequencyLabel=E';ForceConstant=0.1305 mDyne/A;ReducedMass=13.5325 AMU;FreqValue=127.9435;Frequency=127.9435 cm^-1;Mode=2;PATH=Calculation 1;FrequenciesFrequencies;IRIntensity=9.5191 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies
B       0.00000      0.00000      0.00000     -0.28000      0.00000     -0.00000
C       0.00000      1.53653     -0.00000     -0.00000      0.00000     -0.00000
N       0.00000      2.67355     -0.00000      0.67000      0.00000      0.00000
C      -1.33067     -0.76826     -0.00000     -0.21000     -0.12000     -0.00000
N      -2.31537     -1.33678     -0.00000     -0.04000     -0.41000      0.00000
C       1.33067     -0.76826      0.00000     -0.21000      0.12000     -0.00000
N       2.31537     -1.33678      0.00000     -0.04000      0.41000      0.00000
7
Model[5]: FrequencyLabel=A2";ForceConstant=0.1871 mDyne/A;ReducedMass=12.6305 AMU;FreqValue=158.5595;Frequency=158.5595 cm^-1;Mode=3;PATH=Calculation 1;FrequenciesFrequencies;IRIntensity=41.5102 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies
B       0.00000      0.00000      0.00000     -0.00000      0.00000      0.54000
C       0.00000      1.53653     -0.00000      0.00000      0.00000      0.29000
N       0.00000      2.67355     -0.00000      0.00000      0.00000     -0.39000
C      -1.33067     -0.76826     -0.00000     -0.00000      0.00000      0.29000
N      -2.31537     -1.33678     -0.00000      0.00000     -0.00000     -0.39000
C       1.33067     -0.76826      0.00000     -0.00000      0.00000      0.29000
N       2.31537     -1.33678      0.00000     -0.00000      0.00000     -0.39000
7
Model[6]: FrequencyLabel=E";ForceConstant=0.7301 mDyne/A;ReducedMass=12.3910 AMU;FreqValue=316.2432;Frequency=316.2432 cm^-1;Mode=4;PATH=Calculation 1;FrequenciesFrequencies;IRIntensity=0.0000 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies
B       0.00000      0.00000      0.00000     -0.00000      0.00000      0.00000
C       0.00000      1.53653     -0.00000     -0.00000      0.00000     -0.38000
N       0.00000      2.67355     -0.00000      0.00000      0.00000      0.19000
C      -1.33067     -0.76826     -0.00000     -0.00000     -0.00000     -0.35000
N      -2.31537     -1.33678     -0.00000      0.00000     -0.00000      0.17000
C       1.33067     -0.76826      0.00000      0.00000      0.00000      0.73000
N       2.31537     -1.33678      0.00000     -0.00000     -0.00000     -0.36001
7
Model[7]: FrequencyLabel=E";ForceConstant=0.7301 mDyne/A;ReducedMass=12.3910 AMU;FreqValue=316.2432;Frequency=316.2432 cm^-1;Mode=5;PATH=Calculation 1;FrequenciesFrequencies;IRIntensity=0.0000 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies
B       0.00000      0.00000      0.00000      0.00000      0.00000      0.00000
C       0.00000      1.53653     -0.00000      0.00000     -0.00000     -0.63000
N       0.00000      2.67355     -0.00000     -0.00000     -0.00000      0.31000
C      -1.33067     -0.76826     -0.00000      0.00000      0.00000      0.64000
N      -2.31537     -1.33678     -0.00000     -0.00000      0.00000     -0.32000
C       1.33067     -0.76826      0.00000      0.00000      0.00000     -0.02000
N       2.31537     -1.33678      0.00000      0.00000      0.00000      0.01000
7
Model[8]: FrequencyLabel=A2';ForceConstant=0.9442 mDyne/A;ReducedMass=12.3910 AMU;FreqValue=359.6226;Frequency=359.6226 cm^-1;Mode=6;PATH=Calculation 1;FrequenciesFrequencies;IRIntensity=0.0000 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies
B       0.00000      0.00000      0.00000      0.00000     -0.00000     -0.00000
C       0.00000      1.53653     -0.00000      0.52000     -0.00000     -0.00000
N       0.00000      2.67355     -0.00000     -0.26000     -0.00000      0.00000
C      -1.33067     -0.76826     -0.00000     -0.26000      0.45000     -0.00000
N      -2.31537     -1.33678     -0.00000      0.13000     -0.22000      0.00000
C       1.33067     -0.76826      0.00000     -0.26000     -0.45000      0.00000
N       2.31537     -1.33678      0.00000      0.13000      0.22000     -0.00000
7
Model[9]: FrequencyLabel=E';ForceConstant=2.2745 mDyne/A;ReducedMass=12.2694 AMU;FreqValue=560.9308;Frequency=560.9308 cm^-1;Mode=7;PATH=Calculation 1;FrequenciesFrequencies;IRIntensity=3.0373 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies
B       0.00000      0.00000      0.00000     -0.03000      0.00000     -0.00000
C       0.00000      1.53653     -0.00000      0.73000      0.00000     -0.00000
N       0.00000      2.67355     -0.00000     -0.18001      0.00000      0.00000
C      -1.33067     -0.76826     -0.00000      0.02000     -0.41000     -0.00000
N      -2.31537     -1.33678     -0.00000     -0.22000     -0.02000      0.00000
C       1.33067     -0.76826      0.00000      0.02000      0.41000      0.00000
N       2.31537     -1.33678      0.00000     -0.22000      0.02000     -0.00000
7
Model[10]: FrequencyLabel=E';ForceConstant=2.2745 mDyne/A;ReducedMass=12.2694 AMU;FreqValue=560.9309;Frequency=560.9309 cm^-1;Mode=8;PATH=Calculation 1;FrequenciesFrequencies;IRIntensity=3.0373 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies
B       0.00000      0.00000      0.00000     -0.00000     -0.03000      0.00000
C       0.00000      1.53653     -0.00000      0.00000     -0.22000      0.00000
N       0.00000      2.67355     -0.00000     -0.00000     -0.24000      0.00000
C      -1.33067     -0.76826     -0.00000     -0.41000      0.49001     -0.00000
N      -2.31537     -1.33678     -0.00000     -0.02000     -0.20001      0.00000
C       1.33067     -0.76826      0.00000      0.41000      0.49001     -0.00000
N       2.31537     -1.33678      0.00000      0.02000     -0.20001      0.00000
7
Model[11]: FrequencyLabel=A1';ForceConstant=2.4641 mDyne/A;ReducedMass=13.1110 AMU;FreqValue=564.7853;Frequency=564.7853 cm^-1;Mode=9;PATH=Calculation 1;FrequenciesFrequencies;IRIntensity=0.0000 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies
B       0.00000      0.00000      0.00000      0.00000      0.00000     -0.00000
C       0.00000      1.53653     -0.00000     -0.00000      0.39000     -0.00000
N       0.00000      2.67355     -0.00000      0.00000      0.43000      0.00000
C      -1.33067     -0.76826     -0.00000     -0.33001     -0.19000      0.00000
N      -2.31537     -1.33678     -0.00000     -0.37000     -0.21000     -0.00000
C       1.33067     -0.76826      0.00000      0.33001     -0.19000     -0.00000
N       2.31537     -1.33678      0.00000      0.37000     -0.21000      0.00000
7
Model[12]: FrequencyLabel=A2";ForceConstant=3.2219 mDyne/A;ReducedMass=11.3935 AMU;FreqValue=692.7901;Frequency=692.7901 cm^-1;Mode=10;PATH=Calculation 1;FrequenciesFrequencies;IRIntensity=35.1585 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies
B       0.00000      0.00000      0.00000      0.00000      0.00000      0.80000
C       0.00000      1.53653     -0.00000      0.00000      0.00000     -0.33001
N       0.00000      2.67355     -0.00000     -0.00000      0.00000      0.08000
C      -1.33067     -0.76826     -0.00000     -0.00000     -0.00000     -0.33001
N      -2.31537     -1.33678     -0.00000      0.00000     -0.00000      0.08000
C       1.33067     -0.76826      0.00000     -0.00000     -0.00000     -0.33001
N       2.31537     -1.33678      0.00000      0.00000     -0.00000      0.08000
7
Model[13]: FrequencyLabel=E';ForceConstant=9.3295 mDyne/A;ReducedMass=11.4097 AMU;FreqValue=1178.0567;Frequency=1178.0567 cm^-1;Mode=11;PATH=Calculation 1;FrequenciesFrequencies;IRIntensity=299.0516 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies
B       0.00000      0.00000      0.00000      0.00000      0.91001     -0.00000
C       0.00000      1.53653     -0.00000     -0.00000     -0.15001      0.00000
N       0.00000      2.67355     -0.00000      0.00000     -0.28000     -0.00000
C      -1.33067     -0.76826     -0.00000     -0.01000     -0.12000     -0.00000
N      -2.31537     -1.33678     -0.00000     -0.13000     -0.05000      0.00000
C       1.33067     -0.76826      0.00000      0.01000     -0.12000     -0.00000
N       2.31537     -1.33678      0.00000      0.13000     -0.05000      0.00000
7
Model[14]: FrequencyLabel=E';ForceConstant=9.3295 mDyne/A;ReducedMass=11.4097 AMU;FreqValue=1178.0567;Frequency=1178.0567 cm^-1;Mode=12;PATH=Calculation 1;FrequenciesFrequencies;IRIntensity=299.0516 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies
B       0.00000      0.00000      0.00000      0.91001     -0.00000     -0.00000
C       0.00000      1.53653     -0.00000     -0.12000      0.00000     -0.00000
N       0.00000      2.67355     -0.00000      0.03000      0.00000      0.00000
C      -1.33067     -0.76826     -0.00000     -0.14000     -0.01000     -0.00000
N      -2.31537     -1.33678     -0.00000     -0.20001     -0.13000      0.00000
C       1.33067     -0.76826      0.00000     -0.14000      0.01000      0.00000
N       2.31537     -1.33678      0.00000     -0.20001      0.13000     -0.00000
7
Model[15]: FrequencyLabel=A1';ForceConstant=50.0071 mDyne/A;ReducedMass=12.7430 AMU;FreqValue=2580.8020;Frequency=2580.8020 cm^-1;Mode=13;PATH=Calculation 1;FrequenciesFrequencies;IRIntensity=0.0000 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies
B       0.00000      0.00000      0.00000     -0.00000     -0.00000     -0.00000
C       0.00000      1.53653     -0.00000      0.00000      0.46001     -0.00000
N       0.00000      2.67355     -0.00000     -0.00000     -0.35000     -0.00000
C      -1.33067     -0.76826     -0.00000     -0.40000     -0.23001      0.00000
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Model[16]: FrequencyLabel=E';ForceConstant=49.9852 mDyne/A;ReducedMass=12.7153 AMU;FreqValue=2583.0446;Frequency=2583.0446 cm^-1;Mode=14;PATH=Calculation 1;FrequenciesFrequencies;IRIntensity=137.8796 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies
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Model[17]: FrequencyLabel=E';ForceConstant=49.9852 mDyne/A;ReducedMass=12.7153 AMU;FreqValue=2583.0446;Frequency=2583.0446 cm^-1;Mode=15;PATH=Calculation 1;FrequenciesFrequencies;IRIntensity=137.8796 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies
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##ORIGIN= Department of Chemistry, UWI, JAMAICA
##OWNER= public domain
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Model[1]: PATH=Calculation 1;Standard;Energy=-347.78027;Range=M.O.s;NFock==Conv=0.78D-08;E(RHF)=-347.780260658 A.U.;PATH=Calculation 1;Standard
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C      -0.18954      1.74298     -0.00000
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F       1.46322     -1.74669      0.00000
H       2.01957     -0.02181      0.85448
H       2.01957     -0.02181     -0.85448
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Model[2]: FrequencyLabel=A";ForceConstant=0.0004 mDyne/A;ReducedMass=2.3718 AMU;FreqValue=15.8676;Frequency=15.8676 cm^-1;Mode=1;PATH=Calculation 1;FrequenciesFrequencies;IRIntensity=9.5716 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies
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H       2.01957     -0.02181     -0.85448     -0.30001     -0.27001     -0.54000
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Model[3]: FrequencyLabel=A';ForceConstant=0.1254 mDyne/A;ReducedMass=13.8489 AMU;FreqValue=123.9825;Frequency=123.9825 cm^-1;Mode=2;PATH=Calculation 1;FrequenciesFrequencies;IRIntensity=6.1419 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies
C       1.45796     -0.37998      0.00000      0.19000     -0.07000      0.00000
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H       2.01957     -0.02181     -0.85448      0.15001     -0.00000      0.00000
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Model[4]: FrequencyLabel=A';ForceConstant=0.1157 mDyne/A;ReducedMass=9.5874 AMU;FreqValue=143.1133;Frequency=143.1133 cm^-1;Mode=3;PATH=Calculation 1;FrequenciesFrequencies;IRIntensity=11.1725 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies
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H       2.01957     -0.02181     -0.85448     -0.24000      0.35000      0.00000
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Model[5]: FrequencyLabel=A";ForceConstant=0.1236 mDyne/A;ReducedMass=6.9000 AMU;FreqValue=174.3700;Frequency=174.3700 cm^-1;Mode=4;PATH=Calculation 1;FrequenciesFrequencies;IRIntensity=25.2470 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies
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H       2.01957     -0.02181     -0.85448     -0.40000      0.02000     -0.29000
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Model[6]: FrequencyLabel=A";ForceConstant=0.7340 mDyne/A;ReducedMass=11.7517 AMU;FreqValue=325.5918;Frequency=325.5918 cm^-1;Mode=5;PATH=Calculation 1;FrequenciesFrequencies;IRIntensity=0.0574 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies
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H       2.01957     -0.02181     -0.85448      0.13000      0.01000      0.10000
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Model[7]: FrequencyLabel=A';ForceConstant=0.9024 mDyne/A;ReducedMass=12.1812 AMU;FreqValue=354.5957;Frequency=354.5957 cm^-1;Mode=6;PATH=Calculation 1;FrequenciesFrequencies;IRIntensity=4.7652 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies
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C      -0.18954      1.74298     -0.00000      0.28000      0.22000     -0.00000
N      -0.29058      2.87571     -0.00000     -0.19000      0.19000      0.00000
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H       2.01957     -0.02181     -0.85448     -0.22000     -0.10000      0.02000
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Model[8]: FrequencyLabel=A';ForceConstant=1.5799 mDyne/A;ReducedMass=11.4162 AMU;FreqValue=484.6495;Frequency=484.6495 cm^-1;Mode=7;PATH=Calculation 1;FrequenciesFrequencies;IRIntensity=1.3842 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies
C       1.45796     -0.37998      0.00000     -0.03000      0.20001      0.00000
B      -0.00000      0.20708      0.00000      0.05000     -0.11000      0.00000
C      -1.25124     -0.69310     -0.00000     -0.20001      0.21000     -0.00000
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C      -0.18954      1.74298     -0.00000      0.61000     -0.26000     -0.00000
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H       2.01957     -0.02181     -0.85448     -0.07000      0.26000     -0.01000
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Model[9]: FrequencyLabel=A";ForceConstant=0.4430 mDyne/A;ReducedMass=2.9383 AMU;FreqValue=505.8422;Frequency=505.8422 cm^-1;Mode=8;PATH=Calculation 1;FrequenciesFrequencies;IRIntensity=3.6507 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies
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H       2.01957     -0.02181     -0.85448     -0.59000      0.03000     -0.26000
9
Model[10]: FrequencyLabel=A';ForceConstant=2.2959 mDyne/A;ReducedMass=12.4462 AMU;FreqValue=559.5476;Frequency=559.5476 cm^-1;Mode=9;PATH=Calculation 1;FrequenciesFrequencies;IRIntensity=2.8523 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies
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Model[11]: FrequencyLabel=A';ForceConstant=1.3361 mDyne/A;ReducedMass=5.3456 AMU;FreqValue=651.3144;Frequency=651.3144 cm^-1;Mode=10;PATH=Calculation 1;FrequenciesFrequencies;IRIntensity=21.0911 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies
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H       2.01957     -0.02181     -0.85448      0.53000     -0.16000     -0.02000
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Model[12]: FrequencyLabel=A";ForceConstant=1.1916 mDyne/A;ReducedMass=2.5000 AMU;FreqValue=899.4443;Frequency=899.4443 cm^-1;Mode=11;PATH=Calculation 1;FrequenciesFrequencies;IRIntensity=20.1615 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies
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N      -2.18244     -1.34584     -0.00000      0.00000      0.00000      0.01000
C      -0.18954      1.74298     -0.00000      0.00000     -0.00000     -0.08000
N      -0.29058      2.87571     -0.00000     -0.00000     -0.00000      0.02000
F       1.46322     -1.74669      0.00000      0.00000     -0.00000      0.04000
H       2.01957     -0.02181      0.85448     -0.61000     -0.06000      0.23001
H       2.01957     -0.02181     -0.85448      0.61000      0.06000      0.23001
9
Model[13]: FrequencyLabel=A';ForceConstant=6.3011 mDyne/A;ReducedMass=8.5845 AMU;FreqValue=1116.1556;Frequency=1116.1556 cm^-1;Mode=12;PATH=Calculation 1;FrequenciesFrequencies;IRIntensity=247.7830 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies
C       1.45796     -0.37998      0.00000      0.12000      0.26000      0.00000
B      -0.00000      0.20708      0.00000     -0.33001      0.62000     -0.00000
C      -1.25124     -0.69310     -0.00000      0.03000     -0.08000      0.00000
N      -2.18244     -1.34584     -0.00000     -0.04000     -0.01000     -0.00000
C      -0.18954      1.74298     -0.00000      0.09000     -0.11000      0.00000
N      -0.29058      2.87571     -0.00000      0.01000     -0.21000     -0.00000
F       1.46322     -1.74669      0.00000      0.03000     -0.22000     -0.00000
H       2.01957     -0.02181      0.85448      0.36001     -0.15001     -0.00000
H       2.01957     -0.02181     -0.85448      0.36001     -0.15001      0.00000
9
Model[14]: FrequencyLabel=A';ForceConstant=7.0566 mDyne/A;ReducedMass=8.4956 AMU;FreqValue=1187.3394;Frequency=1187.3394 cm^-1;Mode=13;PATH=Calculation 1;FrequenciesFrequencies;IRIntensity=70.7717 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies
C       1.45796     -0.37998      0.00000     -0.19000     -0.37000     -0.00000
B      -0.00000      0.20708      0.00000      0.40000      0.47000      0.00000
C      -1.25124     -0.69310     -0.00000     -0.05000     -0.08000     -0.00000
N      -2.18244     -1.34584     -0.00000     -0.14000     -0.09000     -0.00000
C      -0.18954      1.74298     -0.00000     -0.06000     -0.06000     -0.00000
N      -0.29058      2.87571     -0.00000      0.03000     -0.11000      0.00000
F       1.46322     -1.74669      0.00000      0.05000      0.24000      0.00000
H       2.01957     -0.02181      0.85448     -0.04000     -0.40000     -0.07000
H       2.01957     -0.02181     -0.85448     -0.04000     -0.40000      0.07000
9
Model[15]: FrequencyLabel=A';ForceConstant=3.4851 mDyne/A;ReducedMass=3.8303 AMU;FreqValue=1242.7107;Frequency=1242.7107 cm^-1;Mode=14;PATH=Calculation 1;FrequenciesFrequencies;IRIntensity=144.6297 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies
C       1.45796     -0.37998      0.00000     -0.10000      0.24000     -0.00000
B      -0.00000      0.20708      0.00000      0.36001      0.04000      0.00000
C      -1.25124     -0.69310     -0.00000     -0.05000     -0.01000     -0.00000
N      -2.18244     -1.34584     -0.00000     -0.07000     -0.05000      0.00000
C      -0.18954      1.74298     -0.00000     -0.04000     -0.00000     -0.00000
N      -0.29058      2.87571     -0.00000      0.01000     -0.00000      0.00000
F       1.46322     -1.74669      0.00000     -0.01000     -0.19000      0.00000
H       2.01957     -0.02181      0.85448     -0.31000      0.53000      0.00000
H       2.01957     -0.02181     -0.85448     -0.31000      0.53000     -0.00000
9
Model[16]: FrequencyLabel=A";ForceConstant=1.1752 mDyne/A;ReducedMass=1.0915 AMU;FreqValue=1351.7922;Frequency=1351.7922 cm^-1;Mode=15;PATH=Calculation 1;FrequenciesFrequencies;IRIntensity=2.8443 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies
C       1.45796     -0.37998      0.00000     -0.00000      0.00000      0.06000
B      -0.00000      0.20708      0.00000      0.00000     -0.00000      0.03000
C      -1.25124     -0.69310     -0.00000     -0.00000      0.00000     -0.01000
N      -2.18244     -1.34584     -0.00000     -0.00000     -0.00000      0.00000
C      -0.18954      1.74298     -0.00000     -0.00000      0.00000     -0.00000
N      -0.29058      2.87571     -0.00000      0.00000      0.00000     -0.00000
F       1.46322     -1.74669      0.00000      0.00000     -0.00000     -0.04000
H       2.01957     -0.02181      0.85448     -0.19000      0.67000     -0.07000
H       2.01957     -0.02181     -0.85448      0.19000     -0.67000     -0.07000
9
Model[17]: FrequencyLabel=A';ForceConstant=2.1380 mDyne/A;ReducedMass=1.5832 AMU;FreqValue=1513.9762;Frequency=1513.9762 cm^-1;Mode=16;PATH=Calculation 1;FrequenciesFrequencies;IRIntensity=3.6646 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies
C       1.45796     -0.37998      0.00000      0.15001     -0.14000     -0.00000
B      -0.00000      0.20708      0.00000     -0.06000      0.07000      0.00000
C      -1.25124     -0.69310     -0.00000      0.01000     -0.01000     -0.00000
N      -2.18244     -1.34584     -0.00000      0.00000      0.00000      0.00000
C      -0.18954      1.74298     -0.00000      0.00000     -0.00000     -0.00000
N      -0.29058      2.87571     -0.00000      0.00000     -0.01000      0.00000
F       1.46322     -1.74669      0.00000     -0.02000      0.01000     -0.00000
H       2.01957     -0.02181      0.85448     -0.43000      0.52000      0.11000
H       2.01957     -0.02181     -0.85448     -0.43000      0.52000     -0.11000
9
Model[18]: FrequencyLabel=A';ForceConstant=1.6254 mDyne/A;ReducedMass=1.0728 AMU;FreqValue=1603.6095;Frequency=1603.6095 cm^-1;Mode=17;PATH=Calculation 1;FrequenciesFrequencies;IRIntensity=13.3507 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies
C       1.45796     -0.37998      0.00000      0.04000      0.06000      0.00000
B      -0.00000      0.20708      0.00000      0.01000     -0.00000      0.00000
C      -1.25124     -0.69310     -0.00000     -0.00000      0.00000     -0.00000
N      -2.18244     -1.34584     -0.00000     -0.00000     -0.00000     -0.00000
C      -0.18954      1.74298     -0.00000      0.00000     -0.00000      0.00000
N      -0.29058      2.87571     -0.00000     -0.00000      0.00000      0.00000
F       1.46322     -1.74669      0.00000      0.01000      0.00000     -0.00000
H       2.01957     -0.02181      0.85448     -0.39000     -0.39000      0.44000
H       2.01957     -0.02181     -0.85448     -0.39000     -0.39000     -0.44000
9
Model[19]: FrequencyLabel=A';ForceConstant=49.9033 mDyne/A;ReducedMass=12.7342 AMU;FreqValue=2579.0122;Frequency=2579.0122 cm^-1;Mode=18;PATH=Calculation 1;FrequenciesFrequencies;IRIntensity=25.7671 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies
C       1.45796     -0.37998      0.00000      0.00000     -0.00000      0.00000
B      -0.00000      0.20708      0.00000     -0.07000      0.00000     -0.00000
C      -1.25124     -0.69310     -0.00000      0.54000      0.38000     -0.00000
N      -2.18244     -1.34584     -0.00000     -0.42000     -0.29000      0.00000
C      -0.18954      1.74298     -0.00000      0.04000     -0.43000      0.00000
N      -0.29058      2.87571     -0.00000     -0.03000      0.33001      0.00000
F       1.46322     -1.74669      0.00000     -0.00000      0.00000     -0.00000
H       2.01957     -0.02181      0.85448     -0.00000      0.01000     -0.01000
H       2.01957     -0.02181     -0.85448     -0.00000      0.01000      0.01000
9
Model[20]: FrequencyLabel=A';ForceConstant=49.9879 mDyne/A;ReducedMass=12.7204 AMU;FreqValue=2582.6020;Frequency=2582.6020 cm^-1;Mode=19;PATH=Calculation 1;FrequenciesFrequencies;IRIntensity=82.8032 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies
C       1.45796     -0.37998      0.00000      0.00000     -0.00000      0.00000
B      -0.00000      0.20708      0.00000     -0.03000     -0.10000     -0.00000
C      -1.25124     -0.69310     -0.00000      0.36001      0.25000     -0.00000
N      -2.18244     -1.34584     -0.00000     -0.27001     -0.19000     -0.00000
C      -0.18954      1.74298     -0.00000     -0.06000      0.66001     -0.00000
N      -0.29058      2.87571     -0.00000      0.05000     -0.50000      0.00000
F       1.46322     -1.74669      0.00000     -0.00000      0.00000      0.00000
H       2.01957     -0.02181      0.85448      0.01000     -0.01000     -0.00000
H       2.01957     -0.02181     -0.85448      0.01000     -0.01000      0.00000
9
Model[21]: FrequencyLabel=A';ForceConstant=6.5806 mDyne/A;ReducedMass=1.0600 AMU;FreqValue=3246.0039;Frequency=3246.0039 cm^-1;Mode=20;PATH=Calculation 1;FrequenciesFrequencies;IRIntensity=12.6785 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies
C       1.45796     -0.37998      0.00000     -0.06000     -0.03000     -0.00000
B      -0.00000      0.20708      0.00000      0.00000     -0.00000     -0.00000
C      -1.25124     -0.69310     -0.00000      0.00000      0.00000     -0.00000
N      -2.18244     -1.34584     -0.00000     -0.00000     -0.00000      0.00000
C      -0.18954      1.74298     -0.00000     -0.00000     -0.00000      0.00000
N      -0.29058      2.87571     -0.00000      0.00000      0.00000     -0.00000
F       1.46322     -1.74669      0.00000      0.00000     -0.00000      0.00000
H       2.01957     -0.02181      0.85448      0.35000      0.22000      0.57000
H       2.01957     -0.02181     -0.85448      0.35000      0.22000     -0.57000
9
Model[22]: FrequencyLabel=A";ForceConstant=6.9312 mDyne/A;ReducedMass=1.1000 AMU;FreqValue=3270.2883;Frequency=3270.2883 cm^-1;Mode=21;PATH=Calculation 1;FrequenciesFrequencies;IRIntensity=11.8429 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies
C       1.45796     -0.37998      0.00000      0.00000      0.00000     -0.09000
B      -0.00000      0.20708      0.00000     -0.00000      0.00000     -0.00000
C      -1.25124     -0.69310     -0.00000     -0.00000     -0.00000     -0.00000
N      -2.18244     -1.34584     -0.00000      0.00000      0.00000      0.00000
C      -0.18954      1.74298     -0.00000      0.00000      0.00000      0.00000
N      -0.29058      2.87571     -0.00000     -0.00000     -0.00000     -0.00000
F       1.46322     -1.74669      0.00000     -0.00000      0.00000      0.00000
H       2.01957     -0.02181      0.85448      0.38000      0.22000      0.55000
H       2.01957     -0.02181     -0.85448     -0.38000     -0.22000      0.55000
</ModelData>
</Models>
##$PEAKS=
<Peaks type="IR" xUnitsExpected="1/cm"  >
<PeakData id="1" title="1 (~3270 cm-1)" peakShape="broad" model="7.22" xMax="3290" xMin="3255"    />
<PeakData id="2" title="2 (~3250 cm-1)" peakShape="broad" model="7.21" xMax="3255" xMin="3225"    />
<PeakData id="3" title="3 (~2585 cm-1)" peakShape="broad" model="7.20" xMax="2600" xMin="2583"    />
<PeakData id="4" title="4 (~2580 cm-1)" peakShape="broad" model="7.19" xMax="2582" xMin="2560"    />
<PeakData id="5" title="5 (~1605 cm-1)" peakShape="broad" model="7.18" xMax="1620" xMin="1590"    />
<PeakData id="6" title="6 (~1515 cm-1)" peakShape="broad" model="7.17" xMax="1530" xMin="1500"    />
<PeakData id="7" title="7 (~1350 cm-1)" peakShape="broad" model="7.16" xMax="1365" xMin="1335"    />
<PeakData id="8" title="8 (~1240 cm-1)" peakShape="broad" model="7.15" xMax="1255" xMin="1225"    />
<PeakData id="9" title="9 (~1190 cm-1)" peakShape="broad" model="7.14" xMax="1205" xMin="1175"    />
<PeakData id="10" title="10 (~1120 cm-1)" peakShape="broad" model="7.13" xMax="1135" xMin="1105"    />
<PeakData id="11" title="11 (~900 cm-1)" peakShape="broad" model="7.12" xMax="915" xMin="885"    />
<PeakData id="12" title="12 (~650 cm-1)" peakShape="broad" model="7.11" xMax="665" xMin="635"    />
<PeakData id="13" title="13 (~560 cm-1)" peakShape="broad" model="7.10" xMax="575" xMin="545"    />
<PeakData id="14" title="14 (~510 cm-1)" peakShape="broad" model="7.9" xMax="525" xMin="495"    />
<PeakData id="15" title="15 (~485 cm-1)" peakShape="broad" model="7.8" xMax="493" xMin="470"    />
<PeakData id="16" title="16 (~355 cm-1)" peakShape="broad" model="7.7" xMax="375" xMin="332"    />
<PeakData id="17" title="17 (~325 cm-1)" peakShape="broad" model="7.6" xMax="330" xMin="310"    />
<PeakData id="18" title="18 (~175 cm-1)" peakShape="broad" model="7.5" xMax="190" xMin="160"    />
<PeakData id="19" title="19 (~145 cm-1)" peakShape="broad" model="7.4" xMax="160" xMin="130"    />
<PeakData id="20" title="20 (~125 cm-1)" peakShape="broad" model="7.3" xMax="130" xMin="110"    />
<PeakData id="21" title="21 (~16 cm-1)" peakShape="broad" model="7.2" xMax="65" xMin="1"    />
</Peaks>
##XUNITS= 1/CM
##YUNITS= TRANSMITTANCE
##XFACTOR= 1
##YFACTOR= 9.999000E-07
##FIRSTX= 3.470288E+03
##FIRSTY= 1
##LASTX= -1.841324E+02
##NPOINTS= 2001
##MINY= 1.000000E-04
##MAXY= 1
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##END= $$ end of IR H2FCB(CN)2 Block
##TITLE=Raman of H2FCB(CN)2 $$ Begin of the data block
##JCAMP-DX=5.00 $$ ACD/DocManager Library v 5.00
##DATA TYPE=RAMAN SPECTRUM
##DATA CLASS=XYDATA
##BLOCK ID=8
##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="RH2FCBCN2" type="MOL">
H2FCB(CN)2
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Jmol version 14.29.31  2019-01-29 15:30 EXTRACT: ({0:8})
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   -0.1895    1.7430   -0.0000 C   0  0  0  0  0  0
   -0.2906    2.8757   -0.0000 N   0  0  0  0  0  0
    1.4632   -1.7467    0.0000 F   0  0  0  0  0  0
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Model[1]: PATH=Calculation 1;Standard;Energy=-347.78027;Range=M.O.s;NFock==Conv=0.78D-08;E(RHF)=-347.780260658 A.U.;PATH=Calculation 1;Standard
C       1.45796     -0.37998      0.00000
B      -0.00000      0.20708      0.00000
C      -1.25124     -0.69310     -0.00000
N      -2.18244     -1.34584     -0.00000
C      -0.18954      1.74298     -0.00000
N      -0.29058      2.87571     -0.00000
F       1.46322     -1.74669      0.00000
H       2.01957     -0.02181      0.85448
H       2.01957     -0.02181     -0.85448
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Model[2]: FrequencyLabel=A";ForceConstant=0.0004 mDyne/A;ReducedMass=2.3718 AMU;FreqValue=15.8676;Frequency=15.8676 cm^-1;Mode=1;PATH=Calculation 1;FrequenciesFrequencies;IRIntensity=9.5716 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies
C       1.45796     -0.37998      0.00000     -0.00000      0.00000     -0.23001
B      -0.00000      0.20708      0.00000     -0.00000     -0.00000     -0.03000
C      -1.25124     -0.69310     -0.00000     -0.00000     -0.00000     -0.02000
N      -2.18244     -1.34584     -0.00000     -0.00000      0.00000     -0.06000
C      -0.18954      1.74298     -0.00000     -0.00000     -0.00000      0.03000
N      -0.29058      2.87571     -0.00000      0.00000     -0.00000      0.09000
F       1.46322     -1.74669      0.00000      0.00000      0.00000      0.18001
H       2.01957     -0.02181      0.85448      0.30001      0.27001     -0.54000
H       2.01957     -0.02181     -0.85448     -0.30001     -0.27001     -0.54000
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Model[3]: FrequencyLabel=A';ForceConstant=0.1254 mDyne/A;ReducedMass=13.8489 AMU;FreqValue=123.9825;Frequency=123.9825 cm^-1;Mode=2;PATH=Calculation 1;FrequenciesFrequencies;IRIntensity=6.1419 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies
C       1.45796     -0.37998      0.00000      0.19000     -0.07000      0.00000
B      -0.00000      0.20708      0.00000      0.15001     -0.16000      0.00000
C      -1.25124     -0.69310     -0.00000     -0.02000      0.07000      0.00000
N      -2.18244     -1.34584     -0.00000     -0.39000      0.59000     -0.00000
C      -0.18954      1.74298     -0.00000     -0.00000     -0.18001      0.00000
N      -0.29058      2.87571     -0.00000     -0.39000     -0.21000     -0.00000
F       1.46322     -1.74669      0.00000      0.37000     -0.07000     -0.00000
H       2.01957     -0.02181      0.85448      0.15001     -0.00000     -0.00000
H       2.01957     -0.02181     -0.85448      0.15001     -0.00000      0.00000
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Model[4]: FrequencyLabel=A';ForceConstant=0.1157 mDyne/A;ReducedMass=9.5874 AMU;FreqValue=143.1133;Frequency=143.1133 cm^-1;Mode=3;PATH=Calculation 1;FrequenciesFrequencies;IRIntensity=11.1725 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies
C       1.45796     -0.37998      0.00000     -0.13000      0.16000      0.00000
B      -0.00000      0.20708      0.00000     -0.24000     -0.12000      0.00000
C      -1.25124     -0.69310     -0.00000     -0.25000     -0.13000      0.00000
N      -2.18244     -1.34584     -0.00000     -0.28000     -0.08000     -0.00000
C      -0.18954      1.74298     -0.00000     -0.07000     -0.10000      0.00000
N      -0.29058      2.87571     -0.00000      0.46001     -0.05000     -0.00000
F       1.46322     -1.74669      0.00000      0.32000      0.18001     -0.00000
H       2.01957     -0.02181      0.85448     -0.24000      0.35000     -0.00000
H       2.01957     -0.02181     -0.85448     -0.24000      0.35000      0.00000
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Model[5]: FrequencyLabel=A";ForceConstant=0.1236 mDyne/A;ReducedMass=6.9000 AMU;FreqValue=174.3700;Frequency=174.3700 cm^-1;Mode=4;PATH=Calculation 1;FrequenciesFrequencies;IRIntensity=25.2470 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies
C       1.45796     -0.37998      0.00000      0.00000     -0.00000     -0.03000
B      -0.00000      0.20708      0.00000      0.00000      0.00000      0.41000
C      -1.25124     -0.69310     -0.00000      0.00000      0.00000      0.28000
N      -2.18244     -1.34584     -0.00000      0.00000     -0.00000     -0.28000
C      -0.18954      1.74298     -0.00000      0.00000      0.00000      0.27001
N      -0.29058      2.87571     -0.00000     -0.00000      0.00000     -0.32000
F       1.46322     -1.74669      0.00000     -0.00000     -0.00000     -0.09000
H       2.01957     -0.02181      0.85448      0.40000     -0.02000     -0.29000
H       2.01957     -0.02181     -0.85448     -0.40000      0.02000     -0.29000
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Model[6]: FrequencyLabel=A";ForceConstant=0.7340 mDyne/A;ReducedMass=11.7517 AMU;FreqValue=325.5918;Frequency=325.5918 cm^-1;Mode=5;PATH=Calculation 1;FrequenciesFrequencies;IRIntensity=0.0574 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies
C       1.45796     -0.37998      0.00000      0.00000      0.00000     -0.00000
B      -0.00000      0.20708      0.00000     -0.00000     -0.00000     -0.02000
C      -1.25124     -0.69310     -0.00000      0.00000     -0.00000      0.65000
N      -2.18244     -1.34584     -0.00000     -0.00000      0.00000     -0.31000
C      -0.18954      1.74298     -0.00000     -0.00000     -0.00000     -0.59000
N      -0.29058      2.87571     -0.00000      0.00000     -0.00000      0.28000
F       1.46322     -1.74669      0.00000     -0.00000      0.00000     -0.02000
H       2.01957     -0.02181      0.85448     -0.13000     -0.01000      0.10000
H       2.01957     -0.02181     -0.85448      0.13000      0.01000      0.10000
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Model[7]: FrequencyLabel=A';ForceConstant=0.9024 mDyne/A;ReducedMass=12.1812 AMU;FreqValue=354.5957;Frequency=354.5957 cm^-1;Mode=6;PATH=Calculation 1;FrequenciesFrequencies;IRIntensity=4.7652 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies
C       1.45796     -0.37998      0.00000     -0.17000     -0.24000      0.00000
B      -0.00000      0.20708      0.00000     -0.12000      0.09000      0.00000
C      -1.25124     -0.69310     -0.00000     -0.38000      0.41000     -0.00000
N      -2.18244     -1.34584     -0.00000      0.08000     -0.26000      0.00000
C      -0.18954      1.74298     -0.00000      0.28000      0.22000     -0.00000
N      -0.29058      2.87571     -0.00000     -0.19000      0.19000      0.00000
F       1.46322     -1.74669      0.00000      0.35000     -0.24000     -0.00000
H       2.01957     -0.02181      0.85448     -0.22000     -0.10000     -0.02000
H       2.01957     -0.02181     -0.85448     -0.22000     -0.10000      0.02000
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Model[8]: FrequencyLabel=A';ForceConstant=1.5799 mDyne/A;ReducedMass=11.4162 AMU;FreqValue=484.6495;Frequency=484.6495 cm^-1;Mode=7;PATH=Calculation 1;FrequenciesFrequencies;IRIntensity=1.3842 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies
C       1.45796     -0.37998      0.00000     -0.03000      0.20001      0.00000
B      -0.00000      0.20708      0.00000      0.05000     -0.11000      0.00000
C      -1.25124     -0.69310     -0.00000     -0.20001      0.21000     -0.00000
N      -2.18244     -1.34584     -0.00000      0.02000     -0.11000      0.00000
C      -0.18954      1.74298     -0.00000      0.61000     -0.26000     -0.00000
N      -0.29058      2.87571     -0.00000     -0.14000     -0.36001      0.00000
F       1.46322     -1.74669      0.00000     -0.18001      0.28000     -0.00000
H       2.01957     -0.02181      0.85448     -0.07000      0.26000      0.01000
H       2.01957     -0.02181     -0.85448     -0.07000      0.26000     -0.01000
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Model[9]: FrequencyLabel=A";ForceConstant=0.4430 mDyne/A;ReducedMass=2.9383 AMU;FreqValue=505.8422;Frequency=505.8422 cm^-1;Mode=8;PATH=Calculation 1;FrequenciesFrequencies;IRIntensity=3.6507 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies
C       1.45796     -0.37998      0.00000     -0.00000     -0.00000      0.13000
B      -0.00000      0.20708      0.00000     -0.00000      0.00000      0.26000
C      -1.25124     -0.69310     -0.00000      0.00000     -0.00000     -0.18001
N      -2.18244     -1.34584     -0.00000      0.00000      0.00000      0.06000
C      -0.18954      1.74298     -0.00000     -0.00000      0.00000     -0.23001
N      -0.29058      2.87571     -0.00000      0.00000      0.00000      0.07000
F       1.46322     -1.74669      0.00000      0.00000     -0.00000     -0.05000
H       2.01957     -0.02181      0.85448      0.59000     -0.03000     -0.26000
H       2.01957     -0.02181     -0.85448     -0.59000      0.03000     -0.26000
9
Model[10]: FrequencyLabel=A';ForceConstant=2.2959 mDyne/A;ReducedMass=12.4462 AMU;FreqValue=559.5476;Frequency=559.5476 cm^-1;Mode=9;PATH=Calculation 1;FrequenciesFrequencies;IRIntensity=2.8523 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies
C       1.45796     -0.37998      0.00000      0.01000     -0.01000      0.00000
B      -0.00000      0.20708      0.00000      0.01000      0.01000      0.00000
C      -1.25124     -0.69310     -0.00000     -0.10000      0.62000     -0.00000
N      -2.18244     -1.34584     -0.00000      0.33001      0.06000      0.00000
C      -0.18954      1.74298     -0.00000     -0.52000     -0.32000     -0.00000
N      -0.29058      2.87571     -0.00000      0.17000     -0.29000      0.00000
F       1.46322     -1.74669      0.00000      0.01000     -0.01000     -0.00000
H       2.01957     -0.02181      0.85448      0.01000     -0.02000      0.00000
H       2.01957     -0.02181     -0.85448      0.01000     -0.02000     -0.00000
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Model[11]: FrequencyLabel=A';ForceConstant=1.3361 mDyne/A;ReducedMass=5.3456 AMU;FreqValue=651.3144;Frequency=651.3144 cm^-1;Mode=10;PATH=Calculation 1;FrequenciesFrequencies;IRIntensity=21.0911 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies
C       1.45796     -0.37998      0.00000      0.45000      0.04000     -0.00000
B      -0.00000      0.20708      0.00000      0.13000     -0.02000      0.00000
C      -1.25124     -0.69310     -0.00000     -0.28000      0.05000     -0.00000
N      -2.18244     -1.34584     -0.00000     -0.16000     -0.18001      0.00000
C      -0.18954      1.74298     -0.00000     -0.09000      0.05000     -0.00000
N      -0.29058      2.87571     -0.00000      0.01000      0.07000      0.00000
F       1.46322     -1.74669      0.00000     -0.07000      0.02000      0.00000
H       2.01957     -0.02181      0.85448      0.53000     -0.16000      0.02000
H       2.01957     -0.02181     -0.85448      0.53000     -0.16000     -0.02000
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Model[12]: FrequencyLabel=A";ForceConstant=1.1916 mDyne/A;ReducedMass=2.5000 AMU;FreqValue=899.4443;Frequency=899.4443 cm^-1;Mode=11;PATH=Calculation 1;FrequenciesFrequencies;IRIntensity=20.1615 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies
C       1.45796     -0.37998      0.00000     -0.00000      0.00000     -0.22000
B      -0.00000      0.20708      0.00000     -0.00000      0.00000      0.28000
C      -1.25124     -0.69310     -0.00000      0.00000     -0.00000     -0.09000
N      -2.18244     -1.34584     -0.00000      0.00000      0.00000      0.01000
C      -0.18954      1.74298     -0.00000      0.00000     -0.00000     -0.08000
N      -0.29058      2.87571     -0.00000     -0.00000     -0.00000      0.02000
F       1.46322     -1.74669      0.00000      0.00000     -0.00000      0.04000
H       2.01957     -0.02181      0.85448     -0.61000     -0.06000      0.23001
H       2.01957     -0.02181     -0.85448      0.61000      0.06000      0.23001
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Model[13]: FrequencyLabel=A';ForceConstant=6.3011 mDyne/A;ReducedMass=8.5845 AMU;FreqValue=1116.1556;Frequency=1116.1556 cm^-1;Mode=12;PATH=Calculation 1;FrequenciesFrequencies;IRIntensity=247.7830 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies
C       1.45796     -0.37998      0.00000      0.12000      0.26000      0.00000
B      -0.00000      0.20708      0.00000     -0.33001      0.62000     -0.00000
C      -1.25124     -0.69310     -0.00000      0.03000     -0.08000      0.00000
N      -2.18244     -1.34584     -0.00000     -0.04000     -0.01000     -0.00000
C      -0.18954      1.74298     -0.00000      0.09000     -0.11000      0.00000
N      -0.29058      2.87571     -0.00000      0.01000     -0.21000     -0.00000
F       1.46322     -1.74669      0.00000      0.03000     -0.22000     -0.00000
H       2.01957     -0.02181      0.85448      0.36001     -0.15001     -0.00000
H       2.01957     -0.02181     -0.85448      0.36001     -0.15001      0.00000
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Model[14]: FrequencyLabel=A';ForceConstant=7.0566 mDyne/A;ReducedMass=8.4956 AMU;FreqValue=1187.3394;Frequency=1187.3394 cm^-1;Mode=13;PATH=Calculation 1;FrequenciesFrequencies;IRIntensity=70.7717 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies
C       1.45796     -0.37998      0.00000     -0.19000     -0.37000     -0.00000
B      -0.00000      0.20708      0.00000      0.40000      0.47000      0.00000
C      -1.25124     -0.69310     -0.00000     -0.05000     -0.08000     -0.00000
N      -2.18244     -1.34584     -0.00000     -0.14000     -0.09000     -0.00000
C      -0.18954      1.74298     -0.00000     -0.06000     -0.06000     -0.00000
N      -0.29058      2.87571     -0.00000      0.03000     -0.11000      0.00000
F       1.46322     -1.74669      0.00000      0.05000      0.24000      0.00000
H       2.01957     -0.02181      0.85448     -0.04000     -0.40000     -0.07000
H       2.01957     -0.02181     -0.85448     -0.04000     -0.40000      0.07000
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Model[15]: FrequencyLabel=A';ForceConstant=3.4851 mDyne/A;ReducedMass=3.8303 AMU;FreqValue=1242.7107;Frequency=1242.7107 cm^-1;Mode=14;PATH=Calculation 1;FrequenciesFrequencies;IRIntensity=144.6297 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies
C       1.45796     -0.37998      0.00000     -0.10000      0.24000     -0.00000
B      -0.00000      0.20708      0.00000      0.36001      0.04000      0.00000
C      -1.25124     -0.69310     -0.00000     -0.05000     -0.01000     -0.00000
N      -2.18244     -1.34584     -0.00000     -0.07000     -0.05000      0.00000
C      -0.18954      1.74298     -0.00000     -0.04000     -0.00000     -0.00000
N      -0.29058      2.87571     -0.00000      0.01000     -0.00000      0.00000
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H       2.01957     -0.02181     -0.85448     -0.31000      0.53000     -0.00000
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Model[16]: FrequencyLabel=A";ForceConstant=1.1752 mDyne/A;ReducedMass=1.0915 AMU;FreqValue=1351.7922;Frequency=1351.7922 cm^-1;Mode=15;PATH=Calculation 1;FrequenciesFrequencies;IRIntensity=2.8443 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies
C       1.45796     -0.37998      0.00000     -0.00000      0.00000      0.06000
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C      -1.25124     -0.69310     -0.00000     -0.00000      0.00000     -0.01000
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H       2.01957     -0.02181      0.85448     -0.19000      0.67000     -0.07000
H       2.01957     -0.02181     -0.85448      0.19000     -0.67000     -0.07000
9
Model[17]: FrequencyLabel=A';ForceConstant=2.1380 mDyne/A;ReducedMass=1.5832 AMU;FreqValue=1513.9762;Frequency=1513.9762 cm^-1;Mode=16;PATH=Calculation 1;FrequenciesFrequencies;IRIntensity=3.6646 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies
C       1.45796     -0.37998      0.00000      0.15001     -0.14000     -0.00000
B      -0.00000      0.20708      0.00000     -0.06000      0.07000      0.00000
C      -1.25124     -0.69310     -0.00000      0.01000     -0.01000     -0.00000
N      -2.18244     -1.34584     -0.00000      0.00000      0.00000      0.00000
C      -0.18954      1.74298     -0.00000      0.00000     -0.00000     -0.00000
N      -0.29058      2.87571     -0.00000      0.00000     -0.01000      0.00000
F       1.46322     -1.74669      0.00000     -0.02000      0.01000     -0.00000
H       2.01957     -0.02181      0.85448     -0.43000      0.52000      0.11000
H       2.01957     -0.02181     -0.85448     -0.43000      0.52000     -0.11000
9
Model[18]: FrequencyLabel=A';ForceConstant=1.6254 mDyne/A;ReducedMass=1.0728 AMU;FreqValue=1603.6095;Frequency=1603.6095 cm^-1;Mode=17;PATH=Calculation 1;FrequenciesFrequencies;IRIntensity=13.3507 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies
C       1.45796     -0.37998      0.00000      0.04000      0.06000      0.00000
B      -0.00000      0.20708      0.00000      0.01000     -0.00000      0.00000
C      -1.25124     -0.69310     -0.00000     -0.00000      0.00000     -0.00000
N      -2.18244     -1.34584     -0.00000     -0.00000     -0.00000     -0.00000
C      -0.18954      1.74298     -0.00000      0.00000     -0.00000      0.00000
N      -0.29058      2.87571     -0.00000     -0.00000      0.00000      0.00000
F       1.46322     -1.74669      0.00000      0.01000      0.00000     -0.00000
H       2.01957     -0.02181      0.85448     -0.39000     -0.39000      0.44000
H       2.01957     -0.02181     -0.85448     -0.39000     -0.39000     -0.44000
9
Model[19]: FrequencyLabel=A';ForceConstant=49.9033 mDyne/A;ReducedMass=12.7342 AMU;FreqValue=2579.0122;Frequency=2579.0122 cm^-1;Mode=18;PATH=Calculation 1;FrequenciesFrequencies;IRIntensity=25.7671 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies
C       1.45796     -0.37998      0.00000      0.00000     -0.00000      0.00000
B      -0.00000      0.20708      0.00000     -0.07000      0.00000     -0.00000
C      -1.25124     -0.69310     -0.00000      0.54000      0.38000     -0.00000
N      -2.18244     -1.34584     -0.00000     -0.42000     -0.29000      0.00000
C      -0.18954      1.74298     -0.00000      0.04000     -0.43000      0.00000
N      -0.29058      2.87571     -0.00000     -0.03000      0.33001      0.00000
F       1.46322     -1.74669      0.00000     -0.00000      0.00000     -0.00000
H       2.01957     -0.02181      0.85448     -0.00000      0.01000     -0.01000
H       2.01957     -0.02181     -0.85448     -0.00000      0.01000      0.01000
9
Model[20]: FrequencyLabel=A';ForceConstant=49.9879 mDyne/A;ReducedMass=12.7204 AMU;FreqValue=2582.6020;Frequency=2582.6020 cm^-1;Mode=19;PATH=Calculation 1;FrequenciesFrequencies;IRIntensity=82.8032 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies
C       1.45796     -0.37998      0.00000      0.00000     -0.00000      0.00000
B      -0.00000      0.20708      0.00000     -0.03000     -0.10000     -0.00000
C      -1.25124     -0.69310     -0.00000      0.36001      0.25000     -0.00000
N      -2.18244     -1.34584     -0.00000     -0.27001     -0.19000     -0.00000
C      -0.18954      1.74298     -0.00000     -0.06000      0.66001     -0.00000
N      -0.29058      2.87571     -0.00000      0.05000     -0.50000      0.00000
F       1.46322     -1.74669      0.00000     -0.00000      0.00000      0.00000
H       2.01957     -0.02181      0.85448      0.01000     -0.01000     -0.00000
H       2.01957     -0.02181     -0.85448      0.01000     -0.01000      0.00000
9
Model[21]: FrequencyLabel=A';ForceConstant=6.5806 mDyne/A;ReducedMass=1.0600 AMU;FreqValue=3246.0039;Frequency=3246.0039 cm^-1;Mode=20;PATH=Calculation 1;FrequenciesFrequencies;IRIntensity=12.6785 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies
C       1.45796     -0.37998      0.00000     -0.06000     -0.03000     -0.00000
B      -0.00000      0.20708      0.00000      0.00000     -0.00000     -0.00000
C      -1.25124     -0.69310     -0.00000      0.00000      0.00000     -0.00000
N      -2.18244     -1.34584     -0.00000     -0.00000     -0.00000      0.00000
C      -0.18954      1.74298     -0.00000     -0.00000     -0.00000      0.00000
N      -0.29058      2.87571     -0.00000      0.00000      0.00000     -0.00000
F       1.46322     -1.74669      0.00000      0.00000     -0.00000      0.00000
H       2.01957     -0.02181      0.85448      0.35000      0.22000      0.57000
H       2.01957     -0.02181     -0.85448      0.35000      0.22000     -0.57000
9
Model[22]: FrequencyLabel=A";ForceConstant=6.9312 mDyne/A;ReducedMass=1.1000 AMU;FreqValue=3270.2883;Frequency=3270.2883 cm^-1;Mode=21;PATH=Calculation 1;FrequenciesFrequencies;IRIntensity=11.8429 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies
C       1.45796     -0.37998      0.00000      0.00000      0.00000     -0.09000
B      -0.00000      0.20708      0.00000     -0.00000      0.00000     -0.00000
C      -1.25124     -0.69310     -0.00000     -0.00000     -0.00000     -0.00000
N      -2.18244     -1.34584     -0.00000      0.00000      0.00000      0.00000
C      -0.18954      1.74298     -0.00000      0.00000      0.00000      0.00000
N      -0.29058      2.87571     -0.00000     -0.00000     -0.00000     -0.00000
F       1.46322     -1.74669      0.00000     -0.00000      0.00000      0.00000
H       2.01957     -0.02181      0.85448      0.38000      0.22000      0.55000
H       2.01957     -0.02181     -0.85448     -0.38000     -0.22000      0.55000
</ModelData>
</Models>
##$PEAKS=
<Peaks type="RAMAN" xUnitsExpected="1/cm"  >
<PeakData id="1" title="1 (~3270 cm-1)" peakShape="broad" model="8.22" xMax="3290" xMin="3255"    />
<PeakData id="2" title="2 (~3250 cm-1)" peakShape="broad" model="8.21" xMax="3255" xMin="3225"    />
<PeakData id="3" title="3 (~2585 cm-1)" peakShape="broad" model="8.20" xMax="2600" xMin="2583"    />
<PeakData id="4" title="4 (~2580 cm-1)" peakShape="broad" model="8.19" xMax="2582" xMin="2560"    />
<PeakData id="5" title="5 (~1605 cm-1)" peakShape="broad" model="8.18" xMax="1620" xMin="1590"    />
<PeakData id="6" title="6 (~1515 cm-1)" peakShape="broad" model="8.17" xMax="1530" xMin="1500"    />
<PeakData id="7" title="7 (~1350 cm-1)" peakShape="broad" model="8.16" xMax="1365" xMin="1335"    />
<PeakData id="8" title="8 (~1240 cm-1)" peakShape="broad" model="8.15" xMax="1255" xMin="1225"    />
<PeakData id="9" title="9 (~1190 cm-1)" peakShape="broad" model="8.14" xMax="1205" xMin="1175"    />
<PeakData id="10" title="10 (~1120 cm-1)" peakShape="broad" model="8.13" xMax="1135" xMin="1105"    />
<PeakData id="11" title="11 (~900 cm-1)" peakShape="broad" model="8.12" xMax="915" xMin="885"    />
<PeakData id="12" title="12 (~650 cm-1)" peakShape="broad" model="8.11" xMax="665" xMin="635"    />
<PeakData id="13" title="13 (~560 cm-1)" peakShape="broad" model="8.10" xMax="575" xMin="545"    />
<PeakData id="14" title="14 (~510 cm-1)" peakShape="broad" model="8.9" xMax="525" xMin="495"    />
<PeakData id="15" title="15 (~485 cm-1)" peakShape="broad" model="8.8" xMax="493" xMin="470"    />
<PeakData id="16" title="16 (~355 cm-1)" peakShape="broad" model="8.7" xMax="375" xMin="332"    />
<PeakData id="17" title="17 (~325 cm-1)" peakShape="broad" model="8.6" xMax="330" xMin="310"    />
<PeakData id="18" title="18 (~175 cm-1)" peakShape="broad" model="8.5" xMax="190" xMin="160"    />
<PeakData id="19" title="19 (~145 cm-1)" peakShape="broad" model="8.4" xMax="160" xMin="130"    />
<PeakData id="20" title="20 (~125 cm-1)" peakShape="broad" model="8.3" xMax="130" xMin="110"    />
<PeakData id="21" title="21 (~16 cm-1)" peakShape="broad" model="8.2" xMax="65" xMin="1"    />
</Peaks>
##XUNITS=1/CM
##YUNITS=RAMAN INTENSITY
##XFACTOR= 1
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##LASTX= -1.841324E+02
##NPOINTS= 2001
##MINY= 0
##MAXY= 8.400253E-01
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##END=$$ End of RAMAN H2FCB(CN)2 Block
##END= $$ end of file