##TITLE= ammonia borane
##JCAMP-DX=4.24
##DATA TYPE=LINK
##BLOCKS =4
##ORIGIN= Department of Chemistry, UWI, JAMAICA
##OWNER= public domain
##LONGDATE= 2011/04/21 09:47:11.0754 -0500 $$ export date from JSpecView
##TITLE= ammonia borane (simulated IR)
##JCAMP-DX= 5.01
##DATA TYPE= INFRARED SPECTRUM
##DATA CLASS= XYDATA
##BLOCK ID=1
##ORIGIN= Department of Chemistry, UWI, JAMAICA
##OWNER= public domain
##LONGDATE= 2011/04/21 09:47:11.0754 -0500 $$ export date from JSpecView
##$MODELS=
<Models>
<ModelData id="AB" type="MOL">
ammonia borane
RLDSViewer          3D                             0

  8  7  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000   -0.8583 B   0  0  0  0  0  0  0  0  0  1
    0.0000   -1.0560   -1.2317 H   0  0  0  0  0  0  0  0  0  2
    0.9145    0.5280   -1.2317 H   0  0  0  0  0  0  0  0  0  3
   -0.9145    0.5280   -1.2317 H   0  0  0  0  0  0  0  0  0  4
    0.0000    0.0000    0.6917 N   0  0  0  0  0  0  0  0  0  5
    0.0000    1.0088    1.0483 H   0  0  0  0  0  0  0  0  0  6
   -0.8737   -0.5044    1.0483 H   0  0  0  0  0  0  0  0  0  7
    0.8737   -0.5044    1.0483 H   0  0  0  0  0  0  0  0  0  8
  1  2  1  0  0  0
  1  3  1  0  0  0
  1  4  1  0  0  0
  1  5  1  0  0  0
  5  7  1  0  0  0
  5  8  1  0  0  0
  5  6  1  0  0  0
M  END
</ModelData>
<ModelData id="1" type="XYZVIB" baseModel="AB" vibrationScale=".5">
8
Model[1]: Convg=0.1196D-08;-V/T=1.9996;Energy=NaN;Range=M.O.s;E(RHF)=-82.5817937015 A.U.;PATH=Calculation 1;Input
B     0.00000    0.00000    0.00000
H     0.00000    0.00000    1.12000
H     1.05595    0.00000   -0.37333
H    -0.52797   -0.91448   -0.37333
N    -0.73068    1.26557   -0.51667
H    -0.73068    1.26557   -1.58667
H    -1.73948    1.26557   -0.16000
H    -0.22627    2.13922   -0.16000
8
Model[2]: Convg=0.1196D-08;-V/T=1.9996;Energy=-82.581795;Range=M.O.s;E(RHF)=-82.5817937015 A.U.;PATH=Calculation 1;Standard
B     0.00000    0.00000   -0.85833
H     0.00000   -1.05595   -1.23167
H     0.91448    0.52797   -1.23167
H    -0.91448    0.52797   -1.23167
N     0.00000    0.00000    0.69167
H     0.00000    1.00881    1.04833
H    -0.87365   -0.50440    1.04833
H     0.87365   -0.50440    1.04833
8
Model[3]: IRIntensity=0.0000 KM/Mole;ReducedMass=1.0078 AMU;ForceConstant=0.0794 mDyne/A;Frequency=365.7628 cm^-1;FrequencyLabel=A2;PATH=Calculation 1;FrequenciesFrequencies
B     0.00000    0.00000   -0.85833    0.00000    0.00000    0.00000
H     0.00000   -1.05595   -1.23167    0.40000    0.00000    0.00000
H     0.91448    0.52797   -1.23167   -0.20000    0.35000    0.00000
H    -0.91448    0.52797   -1.23167   -0.20000   -0.35000    0.00000
N     0.00000    0.00000    0.69167    0.00000    0.00000    0.00000
H     0.00000    1.00881    1.04833    0.42000    0.00000    0.00000
H    -0.87365   -0.50440    1.04833   -0.21000    0.36000    0.00000
H     0.87365   -0.50440    1.04833   -0.21000   -0.36000    0.00000
8
Model[4]: IRIntensity=4.4594 KM/Mole;ReducedMass=1.1027 AMU;ForceConstant=0.2609 mDyne/A;Frequency=633.7281 cm^-1;FrequencyLabel=E;PATH=Calculation 1;FrequenciesFrequencies
B     0.00000    0.00000   -0.85833    0.00000    0.10000    0.00000
H     0.00000   -1.05595   -1.23167    0.00000   -0.15000    0.67000
H     0.91448    0.52797   -1.23167    0.05000   -0.24000   -0.34000
H    -0.91448    0.52797   -1.23167   -0.05000   -0.24000   -0.33000
N     0.00000    0.00000    0.69167    0.00000   -0.01000    0.00000
H     0.00000    1.00881    1.04833    0.00000   -0.11000    0.31000
H    -0.87365   -0.50440    1.04833    0.01000   -0.12000   -0.16000
H     0.87365   -0.50440    1.04833   -0.01000   -0.12000   -0.15000
8
Model[5]: IRIntensity=4.4594 KM/Mole;ReducedMass=1.1027 AMU;ForceConstant=0.2609 mDyne/A;Frequency=633.7281 cm^-1;FrequencyLabel=E;PATH=Calculation 1;FrequenciesFrequencies
B     0.00000    0.00000   -0.85833    0.10000    0.00000    0.00000
H     0.00000   -1.05595   -1.23167   -0.27000    0.00000   -0.01000
H     0.91448    0.52797   -1.23167   -0.18000    0.06000   -0.57000
H    -0.91448    0.52797   -1.23167   -0.18000   -0.05000    0.58000
N     0.00000    0.00000    0.69167   -0.01000    0.00000    0.00000
H     0.00000    1.00881    1.04833   -0.13000    0.00000    0.00000
H    -0.87365   -0.50440    1.04833   -0.12000    0.01000   -0.27000
H     0.87365   -0.50440    1.04833   -0.12000    0.00000    0.27000
8
Model[6]: IRIntensity=5.1841 KM/Mole;ReducedMass=4.2730 AMU;ForceConstant=2.1336 mDyne/A;Frequency=920.5950 cm^-1;FrequencyLabel=A1;PATH=Calculation 1;FrequenciesFrequencies
B     0.00000    0.00000   -0.85833    0.00000    0.00000    0.44000
H     0.00000   -1.05595   -1.23167    0.00000    0.05000    0.28000
H     0.91448    0.52797   -1.23167   -0.04000   -0.02000    0.28000
H    -0.91448    0.52797   -1.23167    0.04000   -0.02000    0.28000
N     0.00000    0.00000    0.69167    0.00000    0.00000   -0.32000
H     0.00000    1.00881    1.04833    0.00000    0.02000   -0.39000
H    -0.87365   -0.50440    1.04833   -0.02000   -0.01000   -0.39000
H     0.87365   -0.50440    1.04833    0.02000   -0.01000   -0.39000
8
Model[7]: IRIntensity=106.8518 KM/Mole;ReducedMass=1.1418 AMU;ForceConstant=0.8614 mDyne/A;Frequency=1131.5657 cm^-1;FrequencyLabel=A1;PATH=Calculation 1;FrequenciesFrequencies
B     0.00000    0.00000   -0.85833    0.00000    0.00000   -0.11000
H     0.00000   -1.05595   -1.23167    0.00000   -0.22000    0.53000
H     0.91448    0.52797   -1.23167    0.19000    0.11000    0.53000
H    -0.91448    0.52797   -1.23167   -0.19000    0.11000    0.53000
N     0.00000    0.00000    0.69167    0.00000    0.00000   -0.02000
H     0.00000    1.00881    1.04833    0.00000   -0.01000   -0.02000
H    -0.87365   -0.50440    1.04833    0.00000    0.00000   -0.02000
H     0.87365   -0.50440    1.04833    0.00000    0.00000   -0.02000
8
Model[8]: IRIntensity=6.5125 KM/Mole;ReducedMass=1.0839 AMU;ForceConstant=0.8732 mDyne/A;Frequency=1169.3310 cm^-1;FrequencyLabel=E;PATH=Calculation 1;FrequenciesFrequencies
B     0.00000    0.00000   -0.85833   -0.09000    0.00000    0.00000
H     0.00000   -1.05595   -1.23167    0.73000    0.00000    0.00000
H     0.91448    0.52797   -1.23167    0.06000   -0.39000   -0.24000
H    -0.91448    0.52797   -1.23167    0.06000    0.39000    0.24000
N     0.00000    0.00000    0.69167    0.02000    0.00000    0.00000
H     0.00000    1.00881    1.04833   -0.06000    0.00000    0.00000
H    -0.87365   -0.50440    1.04833   -0.04000    0.01000   -0.11000
H     0.87365   -0.50440    1.04833   -0.04000   -0.01000    0.11000
8
Model[9]: IRIntensity=6.5125 KM/Mole;ReducedMass=1.0839 AMU;ForceConstant=0.8732 mDyne/A;Frequency=1169.3310 cm^-1;FrequencyLabel=E;PATH=Calculation 1;FrequenciesFrequencies
B     0.00000    0.00000   -0.85833    0.00000    0.09000    0.00000
H     0.00000   -1.05595   -1.23167    0.00000    0.16000   -0.27000
H     0.91448    0.52797   -1.23167    0.39000   -0.51000    0.14000
H    -0.91448    0.52797   -1.23167   -0.39000   -0.51000    0.14000
N     0.00000    0.00000    0.69167    0.00000   -0.02000    0.00000
H     0.00000    1.00881    1.04833    0.00000    0.03000   -0.13000
H    -0.87365   -0.50440    1.04833   -0.01000    0.05000    0.06000
H     0.87365   -0.50440    1.04833    0.01000    0.05000    0.06000
8
Model[10]: IRIntensity=31.8944 KM/Mole;ReducedMass=1.2547 AMU;ForceConstant=1.2309 mDyne/A;Frequency=1290.3662 cm^-1;FrequencyLabel=E;PATH=Calculation 1;FrequenciesFrequencies
B     0.00000    0.00000   -0.85833    0.00000    0.09000    0.00000
H     0.00000   -1.05595   -1.23167    0.00000   -0.02000    0.32000
H     0.91448    0.52797   -1.23167   -0.06000    0.08000   -0.16000
H    -0.91448    0.52797   -1.23167    0.06000    0.08000   -0.16000
N     0.00000    0.00000    0.69167    0.00000   -0.11000    0.00000
H     0.00000    1.00881    1.04833    0.00000    0.14000   -0.69000
H    -0.87365   -0.50440    1.04833   -0.03000    0.19000    0.35000
H     0.87365   -0.50440    1.04833    0.03000    0.19000    0.35000
8
Model[11]: IRIntensity=31.8944 KM/Mole;ReducedMass=1.2547 AMU;ForceConstant=1.2309 mDyne/A;Frequency=1290.3662 cm^-1;FrequencyLabel=E;PATH=Calculation 1;FrequenciesFrequencies
B     0.00000    0.00000   -0.85833    0.09000    0.00000    0.00000
H     0.00000   -1.05595   -1.23167    0.11000    0.00000    0.00000
H     0.91448    0.52797   -1.23167    0.01000   -0.06000   -0.28000
H    -0.91448    0.52797   -1.23167    0.01000    0.06000    0.28000
N     0.00000    0.00000    0.69167   -0.11000    0.00000    0.00000
H     0.00000    1.00881    1.04833    0.20000    0.00000    0.00000
H    -0.87365   -0.50440    1.04833    0.15000   -0.03000    0.60000
H     0.87365   -0.50440    1.04833    0.15000    0.03000   -0.60000
8
Model[12]: IRIntensity=171.0074 KM/Mole;ReducedMass=1.2165 AMU;ForceConstant=1.9331 mDyne/A;Frequency=1642.3197 cm^-1;FrequencyLabel=A1;PATH=Calculation 1;FrequenciesFrequencies
B     0.00000    0.00000   -0.85833    0.00000    0.00000   -0.01000
H     0.00000   -1.05595   -1.23167    0.00000   -0.01000    0.00000
H     0.91448    0.52797   -1.23167    0.01000    0.00000    0.00000
H    -0.91448    0.52797   -1.23167   -0.01000    0.00000    0.00000
N     0.00000    0.00000    0.69167    0.00000    0.00000    0.13000
H     0.00000    1.00881    1.04833    0.00000    0.21000   -0.53000
H    -0.87365   -0.50440    1.04833   -0.18000   -0.11000   -0.53000
H     0.87365   -0.50440    1.04833    0.18000   -0.11000   -0.53000
8
Model[13]: IRIntensity=33.1211 KM/Mole;ReducedMass=1.0547 AMU;ForceConstant=2.1854 mDyne/A;Frequency=1875.3503 cm^-1;FrequencyLabel=E;PATH=Calculation 1;FrequenciesFrequencies
B     0.00000    0.00000   -0.85833    0.00000    0.01000    0.00000
H     0.00000   -1.05595   -1.23167    0.00000    0.01000    0.00000
H     0.91448    0.52797   -1.23167    0.01000   -0.01000    0.00000
H    -0.91448    0.52797   -1.23167   -0.01000   -0.01000    0.00000
N     0.00000    0.00000    0.69167    0.00000    0.06000    0.00000
H     0.00000    1.00881    1.04833    0.00000    0.15000   -0.28000
H    -0.87365   -0.50440    1.04833    0.39000   -0.52000    0.14000
H     0.87365   -0.50440    1.04833   -0.39000   -0.53000    0.14000
8
Model[14]: IRIntensity=33.1211 KM/Mole;ReducedMass=1.0547 AMU;ForceConstant=2.1854 mDyne/A;Frequency=1875.3503 cm^-1;FrequencyLabel=E;PATH=Calculation 1;FrequenciesFrequencies
B     0.00000    0.00000   -0.85833   -0.01000    0.00000    0.00000
H     0.00000   -1.05595   -1.23167    0.01000    0.00000    0.00000
H     0.91448    0.52797   -1.23167    0.00000   -0.01000    0.00000
H    -0.91448    0.52797   -1.23167    0.00000    0.01000    0.00000
N     0.00000    0.00000    0.69167   -0.06000    0.00000    0.00000
H     0.00000    1.00881    1.04833    0.75000    0.00000    0.00000
H    -0.87365   -0.50440    1.04833    0.07000   -0.39000   -0.24000
H     0.87365   -0.50440    1.04833    0.07000    0.39000    0.24000
8
Model[15]: IRIntensity=9.5743 KM/Mole;ReducedMass=1.0272 AMU;ForceConstant=5.3938 mDyne/A;Frequency=2985.3795 cm^-1;FrequencyLabel=A1;PATH=Calculation 1;FrequenciesFrequencies
B     0.00000    0.00000   -0.85833    0.00000    0.00000    0.00000
H     0.00000   -1.05595   -1.23167    0.00000   -0.03000   -0.01000
H     0.91448    0.52797   -1.23167    0.03000    0.01000   -0.01000
H    -0.91448    0.52797   -1.23167   -0.03000    0.01000   -0.01000
N     0.00000    0.00000    0.69167    0.00000    0.00000   -0.04000
H     0.00000    1.00881    1.04833    0.00000    0.55000    0.18000
H    -0.87365   -0.50440    1.04833   -0.47000   -0.27000    0.18000
H     0.87365   -0.50440    1.04833    0.47000   -0.27000    0.18000
8
Model[16]: IRIntensity=58.5501 KM/Mole;ReducedMass=1.0945 AMU;ForceConstant=6.1053 mDyne/A;Frequency=3076.9030 cm^-1;FrequencyLabel=E;PATH=Calculation 1;FrequenciesFrequencies
B     0.00000    0.00000   -0.85833   -0.01000    0.00000    0.00000
H     0.00000   -1.05595   -1.23167    0.00000    0.00000    0.00000
H     0.91448    0.52797   -1.23167    0.04000    0.02000   -0.02000
H    -0.91448    0.52797   -1.23167    0.04000   -0.02000    0.02000
N     0.00000    0.00000    0.69167    0.08000    0.00000    0.00000
H     0.00000    1.00881    1.04833    0.00000    0.00000    0.00000
H    -0.87365   -0.50440    1.04833   -0.57000   -0.33000    0.24000
H     0.87365   -0.50440    1.04833   -0.57000    0.33000   -0.24000
8
Model[17]: IRIntensity=58.5501 KM/Mole;ReducedMass=1.0945 AMU;ForceConstant=6.1053 mDyne/A;Frequency=3076.9030 cm^-1;FrequencyLabel=E;PATH=Calculation 1;FrequenciesFrequencies
B     0.00000    0.00000   -0.85833    0.00000   -0.01000    0.00000
H     0.00000   -1.05595   -1.23167    0.00000    0.05000    0.02000
H     0.91448    0.52797   -1.23167    0.02000    0.01000   -0.01000
H    -0.91448    0.52797   -1.23167   -0.02000    0.01000   -0.01000
N     0.00000    0.00000    0.69167    0.00000    0.08000    0.00000
H     0.00000    1.00881    1.04833    0.00000   -0.76000   -0.27000
H    -0.87365   -0.50440    1.04833   -0.33000   -0.19000    0.14000
H     0.87365   -0.50440    1.04833    0.33000   -0.19000    0.14000
8
Model[18]: IRIntensity=108.9425 KM/Mole;ReducedMass=1.0329 AMU;ForceConstant=6.0504 mDyne/A;Frequency=3153.1068 cm^-1;FrequencyLabel=A1;PATH=Calculation 1;FrequenciesFrequencies
B     0.00000    0.00000   -0.85833    0.00000    0.00000   -0.05000
H     0.00000   -1.05595   -1.23167    0.00000    0.55000    0.18000
H     0.91448    0.52797   -1.23167   -0.47000   -0.27000    0.18000
H    -0.91448    0.52797   -1.23167    0.47000   -0.27000    0.18000
N     0.00000    0.00000    0.69167    0.00000    0.00000    0.00000
H     0.00000    1.00881    1.04833    0.00000    0.03000    0.01000
H    -0.87365   -0.50440    1.04833   -0.03000   -0.02000    0.01000
H     0.87365   -0.50440    1.04833    0.03000   -0.02000    0.01000
8
Model[19]: IRIntensity=260.4320 KM/Mole;ReducedMass=1.1141 AMU;ForceConstant=6.8671 mDyne/A;Frequency=3234.5035 cm^-1;FrequencyLabel=E;PATH=Calculation 1;FrequenciesFrequencies
B     0.00000    0.00000   -0.85833    0.10000    0.00000    0.00000
H     0.00000   -1.05595   -1.23167    0.02000    0.00000    0.00000
H     0.91448    0.52797   -1.23167   -0.57000   -0.34000    0.23000
H    -0.91448    0.52797   -1.23167   -0.57000    0.34000   -0.23000
N     0.00000    0.00000    0.69167    0.01000    0.00000    0.00000
H     0.00000    1.00881    1.04833    0.00000    0.00000    0.00000
H    -0.87365   -0.50440    1.04833   -0.04000   -0.02000    0.02000
H     0.87365   -0.50440    1.04833   -0.04000    0.02000   -0.02000
8
Model[20]: IRIntensity=260.4320 KM/Mole;ReducedMass=1.1141 AMU;ForceConstant=6.8671 mDyne/A;Frequency=3234.5035 cm^-1;FrequencyLabel=E;PATH=Calculation 1;FrequenciesFrequencies
B     0.00000    0.00000   -0.85833    0.00000   -0.10000    0.00000
H     0.00000   -1.05595   -1.23167    0.00000    0.76000    0.27000
H     0.91448    0.52797   -1.23167    0.34000    0.18000   -0.13000
H    -0.91448    0.52797   -1.23167   -0.34000    0.18000   -0.13000
N     0.00000    0.00000    0.69167    0.00000   -0.01000    0.00000
H     0.00000    1.00881    1.04833    0.00000    0.05000    0.02000
H    -0.87365   -0.50440    1.04833    0.02000    0.01000   -0.01000
H     0.87365   -0.50440    1.04833   -0.02000    0.01000   -0.01000
</ModelData>
</Models>
##$PEAKS=
<Peaks type="IR" xUnitsExpected="1/cm"  >
<PeakData id="1" title="E asymmetric stretch of the B-H group (~3234 cm-1)" peakShape="broad" model="1.20" xMax="3255" xMin="3210"    />
<PeakData id="2" title="A1 symmetric stretch of the B-H group (~3153 cm-1)" peakShape="broad" model="1.18" xMax="3175" xMin="3125"    />
<PeakData id="3" title="E asymmetric stretch of the N-H group (~3076 cm-1)" peakShape="broad" model="1.17" xMax="3100" xMin="3050"    />
<PeakData id="4" title="A1 symmetric stretch of the N-H group (~2985 cm-1)" peakShape="broad" model="1.15" xMax="3015" xMin="2965"    />
<PeakData id="5" title="E scissors bend of N-H group (~1875 cm-1)" peakShape="broad" model="1.14" xMax="1900" xMin="1850"    />
<PeakData id="6" title="A1 (~1642 cm-1)" peakShape="broad" model="1.12" xMax="1665" xMin="1620"    />
<PeakData id="7" title="E (~1290 cm-1)" peakShape="broad" model="1.11" xMax="1310" xMin="1270"    />
<PeakData id="8" title="E scissors bend of B-H group (~1169 cm-1)" peakShape="broad" model="1.9" xMax="1190" xMin="1150"    />
<PeakData id="9" title="A1 (~1131 cm-1)" peakShape="broad" model="1.7" xMax="1150" xMin="1105"    />
<PeakData id="10" title="A1 stretch of the B-N group (~920 cm-1)" peakShape="broad" model="1.6" xMax="940" xMin="900"    />
<PeakData id="11" title="E (~633 cm-1)" peakShape="broad" model="1.5" xMax="655" xMin="610"    />
<PeakData id="12" title="A2 (~365 cm-1)" peakShape="broad" model="1.3" xMax="385" xMin="345"    />
</Peaks>
##XUNITS=1/CM
##YUNITS=ABSORBANCE
##XFACTOR=1.0000000000
##YFACTOR=0.0000330375
##FIRSTX=165.76489258
##LASTX=3434.50195312
##FIRSTY=0.00000000
##MAXX=3434.50195312
##MINX=165.76489258
##MAXY=1.05719995
##MINY=0.00000000
##DELTAX=1.63518608
##NPOINTS=2000
##XYDATA=(X++(Y..Y))
165.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
219.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3 3 3 3 3 3 3 3 3 3
273.7 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3
327.6 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3
381.6 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6
435.6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9
489.5 9 9 9 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 18 18 18 18
527.1 18 18 21 21 21 21 21 24 24 24 24 27 27 27 30 30 30 33 33 36 36 39
563.1 39 42 42 45 48 51 51 54 58 61 64 67 70 76 79 85 88 94 100 106 115
597.5 121 130 139 151 163 176 191 206 221 239 260 281 306 333 360 387 415
625.3 445 472 496 515 530 539 542 536 524 505 484 457 430 403 372 345 318
653.1 294 272 251 230 212 197 182 170 157 145 136 127 118 112 106 100 94
680.9 88 82 79 73 70 67 64 61 58 54 51 51 48 45 45 42 42 39 39 36 36 33
716.8 33 33 30 30 30 27 27 27 27 42 42 39 39 39 39 39 39 39 39 39 36 36
752.8 36 36 36 36 36 36 36 36 36 36 39 39 39 39 39 39 39 39 39 39 39 39
788.8 39 39 39 39 42 42 42 42 42 42 42 42 42 45 45 45 45 45 45 48 48 48
824.7 48 48 51 51 51 51 54 54 54 58 58 58 61 61 61 64 64 67 67 70 70 73
860.7 73 76 79 82 82 85 88 91 94 97 100 106 109 115 121 124 130 139 154
891.8 163 173 182 191 203 215 230 245 260 275 294 312 327 345 360 372 381
919.6 387 390 387 381 372 360 348 333 318 303 288 272 260 248 236 227 218
947.4 212 203 197 191 188 185 179 176 176 173 170 170 166 166 166 166 166
975.2 166 166 170 170 170 173 173 176 176 179 182 185 185 188 191 194 197
1003 203 206 209 212 218 221 227 230 236 242 248 254 260 266 272 278 288
1030.8 294 303 312 318 330 339 348 360 372 384 397 412 424 439 457 472
1056.9 490 512 530 551 575 599 627 654 684 714 751 787 826 869 914 963
1083.1 1017 1075 1138 1208 1280 1362 1453 1550 1656 1774 1901 2043 2198
1104.4 2367 2558 2764 2991 3236 3505 3799 4110 4437 4782 5134 5479 5812
1125.6 6111 6365 6556 6671 6708 6656 6526 6326 6075 5784 5473 5155 4840
1146.9 4540 4256 3992 3756 3541 3351 3181 3033 2903 2785 2676 2579 2482
1168.1 2391 2297 2201 2104 2004 1907 1807 1713 1619 1532 1450 1374 1302
1189.4 1238 1177 1123 1072 1026 984 947 914 881 854 829 808 787 772 757
1213.9 745 733 723 717 711 708 708 708 708 714 720 726 739 751 766 781
1240.1 802 823 875 905 935 972 1014 1059 1108 1165 1229 1299 1374 1459
1263 1556 1662 1777 1907 2046 2201 2367 2549 2736 2936 3136 3336 3526 3696
1285.9 3841 3944 4005 4017 3974 3886 3756 3593 3405 3205 3000 2794 2594
1307.1 2403 2228 2061 1910 1768 1641 1526 1420 1323 1235 1156 1084 1017
1328.4 956 902 854 808 766 726 690 657 627 599 572 551 527 505 487 469
1354.5 451 436 421 409 397 384 372 360 351 342 333 324 315 309 303 294
1380.7 288 281 278 272 266 263 257 254 248 245 242 239 236 233 230 227
1406.9 224 221 218 218 215 212 212 209 209 206 206 206 203 203 203 200
1433 200 200 200 200 200 197 197 197 197 200 200 200 200 200 200 200 203
1460.8 203 203 206 206 206 209 209 212 212 224 227 227 230 233 236 236
1487 239 242 245 248 251 254 257 263 266 269 272 278 281 288 291 297 303
1514.8 306 312 318 324 330 339 345 351 360 369 375 369 378 387 400 409
1540.9 421 433 445 457 472 484 499 515 533 551 569 587 608 630 654 678
1567.1 702 729 757 787 820 857 893 932 975 1020 1072 1123 1180 1241 1305
1591.6 1377 1453 1535 1625 1722 1828 1946 2070 2210 2361 2527 2709 2912
1612.9 3133 3375 3641 3938 4262 4616 5006 5427 5887 6375 6892 7434 7982
1634.1 8524 9041 9507 9898 10188 10355 10391 10285 10055 9710 9277 8784
1653.8 8251 7703 7159 6629 6126 5654 5215 4810 4437 4101 3793 3511 3260
1675 3027 2818 2627 2455 2297 2152 2022 1901 1792 1689 1589 1501 1426 1353
1697.9 1283 1223 1165 1111 1062 1017 972 932 896 860 826 796 769 742 717
1722.4 693 669 651 630 611 593 578 563 548 533 521 509 499 487 478 469
1748.6 460 451 445 436 430 424 418 412 409 406 400 397 393 390 390 387
1774.8 387 387 384 384 387 387 387 390 393 397 400 403 409 412 418 427
1800.9 433 442 448 460 469 481 493 509 521 539 557 575 596 621 645 672
1827.1 702 736 772 808 854 899 950 1008 1072 1141 1217 1299 1392 1495 1607
1851.6 1731 1868 2016 2179 2355 2543 2742 2948 3160 3369 3569 3747 3899
1872.9 4008 4071 4083 4044 3953 3817 3650 3457 3248 3036 2824 2618 2421
1894.1 2237 2067 1910 1765 1631 1510 1401 1305 1214 1132 1056 987 926 869
1917 817 769 726 687 651 614 584 554 530 502 481 460 439 421 403 384 369
1944.8 357 342 330 318 306 294 285 275 266 257 248 242 233 227 221 215
1971 209 203 197 191 188 182 176 173 166 163 160 157 151 148 145 142 139
1998.8 136 133 130 127 124 121 121 118 115 112 112 109 106 106 103 100
2024.9 100 97 97 94 94 91 91 88 88 85 85 82 54 54 54 51 51 51 48 48 48
2059.3 48 45 45 45 45 42 42 42 42 39 39 39 39 39 36 36 36 36 36 33 33 33
2095.3 33 33 33 30 30 30 30 30 30 30 27 27 27 27 27 27 27 27 27 24 24 24
2131.2 24 24 24 24 24 24 21 21 21 21 21 21 21 21 21 21 21 21 21 18 18 18
2167.2 18 18 18 18 18 18 18 18 18 18 18 18 15 15 15 15 15 15 15 15 15 15
2203.2 15 15 15 15 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 12 12 12
2239.2 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 0
2278.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
2330.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
2383.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
2435.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
2487.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
2540 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
2594 0 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3
2648 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 21 21 21 21 21 21 21 21 21 21
2693.8 21 21 21 21 24 24 24 24 24 24 24 24 24 24 24 24 24 24 27 27 27 27
2729.7 27 27 27 27 27 27 27 30 30 30 30 30 30 30 30 48 48 48 48 48 51 51
2765.7 51 51 51 51 54 54 54 54 54 58 58 58 58 58 61 61 61 61 64 64 64 64
2801.7 64 67 67 67 67 70 70 70 73 73 73 73 76 76 76 79 79 79 82 82 85 163
2837.7 163 166 170 170 173 176 176 179 182 182 185 188 188 191 194 197
2863.8 200 200 203 206 209 212 215 218 221 224 227 230 233 236 239 242
2890 245 251 254 257 260 266 269 275 278 285 288 294 297 303 309 315 321
2917.8 327 333 339 345 354 360 366 375 384 393 403 412 421 433 445 457
2944 469 481 496 512 527 545 563 584 605 630 654 681 708 739 772 808 848
2971.8 887 926 969 1011 1053 1093 1126 1156 1180 1199 1208 1214 1211 1205
2994.6 1196 1187 1174 1168 1159 1156 1156 1159 1165 1174 1187 1202 1223
3015.9 1247 1274 1305 1341 1380 1426 1474 1526 1583 1650 1719 1795 1880
3037.2 1974 2073 2182 2303 2437 2585 2745 2921 3115 3327 3563 3817 4095
3058.4 4401 4728 5079 5448 5836 6229 6620 6992 7334 7622 7843 7982 8030
3079.7 7988 7858 7652 7386 7080 6750 6411 6078 5757 5457 5179 4928 4704
3100.9 4507 4337 4189 4068 3968 3890 3832 3796 3778 3781 3799 3838 3896
3122.2 3974 4071 4189 4328 4492 4680 4894 5134 5397 5691 6005 6344 6701
3143.5 7068 7437 7791 8118 8403 8627 8775 8844 8832 8742 8584 8378 8139
3164.7 7879 7619 7364 7131 6919 6738 6586 6468 6384 6332 6311 6326 6372
3186 6450 6562 6708 6886 7104 7358 7655 7994 8378 8814 9305 9858 10473
3207.2 11163 11932 12785 13730 14774 15921 17174 18537 19998 21548 23162
3225.2 24808 26440 27989 29391 30559 31422 31915 32000 31670 30947 29884
3243.2 28552 27030 25395 23715 22045 20422 18876 17426 16076 14835 13694
3261.2 12655 11708 10845 10061 9350 8702 8115 7579 7092 6644 6238 5863
3280.8 5521 5206 4916 4649 4404 4174 3965 3768 3587 3417 3257 3112 2972
3302.1 2845 2724 2609 2503 2403 2309 2222 2137 2058 1983 1913 1846 1783
3323.3 1722 1665 1610 1559 1507 1462 1417 1374 1332 1292 1256 1220 1187
3344.6 1153 1123 1093 1062 1035 1008 984 960 935 911 890 869 848 829 808
3369.1 790 772 757 739 723 708 693 678 663 651 639 624 611 599 587 575
3395.3 566 554 545 533 524 515 505 496 487 478 469 463 454 448 439 433
3421.4 424 418 412 406 397 390 384 378 372
##END= $$ END of IR
##TITLE= ammonia borane (simulated Raman)
##JCAMP-DX= 5.01
##DATA TYPE= RAMAN SPECTRUM
##DATA CLASS= XYDATA
##ORIGIN= Department of Chemistry, UWI, Jamaica
##OWNER= public domain
##LONGDATE= 2012/03/09 13:08:48.0525 -0500 $$ export date from JSpecView
##SPECTROMETER/DATA SYSTEM= scan
##$MODELS=
<Models>
<ModelData id="ABR" type="MOL">
ammonia borane
RLDSViewer          3D                             0

  8  7  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000   -0.8583 B   0  0  0  0  0  0  0  0  0  1
    0.0000   -1.0560   -1.2317 H   0  0  0  0  0  0  0  0  0  2
    0.9145    0.5280   -1.2317 H   0  0  0  0  0  0  0  0  0  3
   -0.9145    0.5280   -1.2317 H   0  0  0  0  0  0  0  0  0  4
    0.0000    0.0000    0.6917 N   0  0  0  0  0  0  0  0  0  5
    0.0000    1.0088    1.0483 H   0  0  0  0  0  0  0  0  0  6
   -0.8737   -0.5044    1.0483 H   0  0  0  0  0  0  0  0  0  7
    0.8737   -0.5044    1.0483 H   0  0  0  0  0  0  0  0  0  8
  1  2  1  0  0  0
  1  3  1  0  0  0
  1  4  1  0  0  0
  1  5  1  0  0  0
  5  7  1  0  0  0
  5  8  1  0  0  0
  5  6  1  0  0  0
M  END
</ModelData>
<ModelData id="2" type="XYZVIB" baseModel="ABR" vibrationScale=".5">
8
Model[1]: Convg=0.1196D-08;-V/T=1.9996;Energy=NaN;Range=M.O.s;E(RHF)=-82.5817937015 A.U.;PATH=Calculation 1;Input
B     0.00000    0.00000    0.00000
H     0.00000    0.00000    1.12000
H     1.05595    0.00000   -0.37333
H    -0.52797   -0.91448   -0.37333
N    -0.73068    1.26557   -0.51667
H    -0.73068    1.26557   -1.58667
H    -1.73948    1.26557   -0.16000
H    -0.22627    2.13922   -0.16000
8
Model[2]: Convg=0.1196D-08;-V/T=1.9996;Energy=-82.581795;Range=M.O.s;E(RHF)=-82.5817937015 A.U.;PATH=Calculation 1;Standard
B     0.00000    0.00000   -0.85833
H     0.00000   -1.05595   -1.23167
H     0.91448    0.52797   -1.23167
H    -0.91448    0.52797   -1.23167
N     0.00000    0.00000    0.69167
H     0.00000    1.00881    1.04833
H    -0.87365   -0.50440    1.04833
H     0.87365   -0.50440    1.04833
8
Model[3]: IRIntensity=0.0000 KM/Mole;ReducedMass=1.0078 AMU;ForceConstant=0.0794 mDyne/A;Frequency=365.7628 cm^-1;FrequencyLabel=A2;PATH=Calculation 1;FrequenciesFrequencies
B     0.00000    0.00000   -0.85833    0.00000    0.00000    0.00000
H     0.00000   -1.05595   -1.23167    0.40000    0.00000    0.00000
H     0.91448    0.52797   -1.23167   -0.20000    0.35000    0.00000
H    -0.91448    0.52797   -1.23167   -0.20000   -0.35000    0.00000
N     0.00000    0.00000    0.69167    0.00000    0.00000    0.00000
H     0.00000    1.00881    1.04833    0.42000    0.00000    0.00000
H    -0.87365   -0.50440    1.04833   -0.21000    0.36000    0.00000
H     0.87365   -0.50440    1.04833   -0.21000   -0.36000    0.00000
8
Model[4]: IRIntensity=4.4594 KM/Mole;ReducedMass=1.1027 AMU;ForceConstant=0.2609 mDyne/A;Frequency=633.7281 cm^-1;FrequencyLabel=E;PATH=Calculation 1;FrequenciesFrequencies
B     0.00000    0.00000   -0.85833    0.00000    0.10000    0.00000
H     0.00000   -1.05595   -1.23167    0.00000   -0.15000    0.67000
H     0.91448    0.52797   -1.23167    0.05000   -0.24000   -0.34000
H    -0.91448    0.52797   -1.23167   -0.05000   -0.24000   -0.33000
N     0.00000    0.00000    0.69167    0.00000   -0.01000    0.00000
H     0.00000    1.00881    1.04833    0.00000   -0.11000    0.31000
H    -0.87365   -0.50440    1.04833    0.01000   -0.12000   -0.16000
H     0.87365   -0.50440    1.04833   -0.01000   -0.12000   -0.15000
8
Model[5]: IRIntensity=4.4594 KM/Mole;ReducedMass=1.1027 AMU;ForceConstant=0.2609 mDyne/A;Frequency=633.7281 cm^-1;FrequencyLabel=E;PATH=Calculation 1;FrequenciesFrequencies
B     0.00000    0.00000   -0.85833    0.10000    0.00000    0.00000
H     0.00000   -1.05595   -1.23167   -0.27000    0.00000   -0.01000
H     0.91448    0.52797   -1.23167   -0.18000    0.06000   -0.57000
H    -0.91448    0.52797   -1.23167   -0.18000   -0.05000    0.58000
N     0.00000    0.00000    0.69167   -0.01000    0.00000    0.00000
H     0.00000    1.00881    1.04833   -0.13000    0.00000    0.00000
H    -0.87365   -0.50440    1.04833   -0.12000    0.01000   -0.27000
H     0.87365   -0.50440    1.04833   -0.12000    0.00000    0.27000
8
Model[6]: IRIntensity=5.1841 KM/Mole;ReducedMass=4.2730 AMU;ForceConstant=2.1336 mDyne/A;Frequency=920.5950 cm^-1;FrequencyLabel=A1;PATH=Calculation 1;FrequenciesFrequencies
B     0.00000    0.00000   -0.85833    0.00000    0.00000    0.44000
H     0.00000   -1.05595   -1.23167    0.00000    0.05000    0.28000
H     0.91448    0.52797   -1.23167   -0.04000   -0.02000    0.28000
H    -0.91448    0.52797   -1.23167    0.04000   -0.02000    0.28000
N     0.00000    0.00000    0.69167    0.00000    0.00000   -0.32000
H     0.00000    1.00881    1.04833    0.00000    0.02000   -0.39000
H    -0.87365   -0.50440    1.04833   -0.02000   -0.01000   -0.39000
H     0.87365   -0.50440    1.04833    0.02000   -0.01000   -0.39000
8
Model[7]: IRIntensity=106.8518 KM/Mole;ReducedMass=1.1418 AMU;ForceConstant=0.8614 mDyne/A;Frequency=1131.5657 cm^-1;FrequencyLabel=A1;PATH=Calculation 1;FrequenciesFrequencies
B     0.00000    0.00000   -0.85833    0.00000    0.00000   -0.11000
H     0.00000   -1.05595   -1.23167    0.00000   -0.22000    0.53000
H     0.91448    0.52797   -1.23167    0.19000    0.11000    0.53000
H    -0.91448    0.52797   -1.23167   -0.19000    0.11000    0.53000
N     0.00000    0.00000    0.69167    0.00000    0.00000   -0.02000
H     0.00000    1.00881    1.04833    0.00000   -0.01000   -0.02000
H    -0.87365   -0.50440    1.04833    0.00000    0.00000   -0.02000
H     0.87365   -0.50440    1.04833    0.00000    0.00000   -0.02000
8
Model[8]: IRIntensity=6.5125 KM/Mole;ReducedMass=1.0839 AMU;ForceConstant=0.8732 mDyne/A;Frequency=1169.3310 cm^-1;FrequencyLabel=E;PATH=Calculation 1;FrequenciesFrequencies
B     0.00000    0.00000   -0.85833   -0.09000    0.00000    0.00000
H     0.00000   -1.05595   -1.23167    0.73000    0.00000    0.00000
H     0.91448    0.52797   -1.23167    0.06000   -0.39000   -0.24000
H    -0.91448    0.52797   -1.23167    0.06000    0.39000    0.24000
N     0.00000    0.00000    0.69167    0.02000    0.00000    0.00000
H     0.00000    1.00881    1.04833   -0.06000    0.00000    0.00000
H    -0.87365   -0.50440    1.04833   -0.04000    0.01000   -0.11000
H     0.87365   -0.50440    1.04833   -0.04000   -0.01000    0.11000
8
Model[9]: IRIntensity=6.5125 KM/Mole;ReducedMass=1.0839 AMU;ForceConstant=0.8732 mDyne/A;Frequency=1169.3310 cm^-1;FrequencyLabel=E;PATH=Calculation 1;FrequenciesFrequencies
B     0.00000    0.00000   -0.85833    0.00000    0.09000    0.00000
H     0.00000   -1.05595   -1.23167    0.00000    0.16000   -0.27000
H     0.91448    0.52797   -1.23167    0.39000   -0.51000    0.14000
H    -0.91448    0.52797   -1.23167   -0.39000   -0.51000    0.14000
N     0.00000    0.00000    0.69167    0.00000   -0.02000    0.00000
H     0.00000    1.00881    1.04833    0.00000    0.03000   -0.13000
H    -0.87365   -0.50440    1.04833   -0.01000    0.05000    0.06000
H     0.87365   -0.50440    1.04833    0.01000    0.05000    0.06000
8
Model[10]: IRIntensity=31.8944 KM/Mole;ReducedMass=1.2547 AMU;ForceConstant=1.2309 mDyne/A;Frequency=1290.3662 cm^-1;FrequencyLabel=E;PATH=Calculation 1;FrequenciesFrequencies
B     0.00000    0.00000   -0.85833    0.00000    0.09000    0.00000
H     0.00000   -1.05595   -1.23167    0.00000   -0.02000    0.32000
H     0.91448    0.52797   -1.23167   -0.06000    0.08000   -0.16000
H    -0.91448    0.52797   -1.23167    0.06000    0.08000   -0.16000
N     0.00000    0.00000    0.69167    0.00000   -0.11000    0.00000
H     0.00000    1.00881    1.04833    0.00000    0.14000   -0.69000
H    -0.87365   -0.50440    1.04833   -0.03000    0.19000    0.35000
H     0.87365   -0.50440    1.04833    0.03000    0.19000    0.35000
8
Model[11]: IRIntensity=31.8944 KM/Mole;ReducedMass=1.2547 AMU;ForceConstant=1.2309 mDyne/A;Frequency=1290.3662 cm^-1;FrequencyLabel=E;PATH=Calculation 1;FrequenciesFrequencies
B     0.00000    0.00000   -0.85833    0.09000    0.00000    0.00000
H     0.00000   -1.05595   -1.23167    0.11000    0.00000    0.00000
H     0.91448    0.52797   -1.23167    0.01000   -0.06000   -0.28000
H    -0.91448    0.52797   -1.23167    0.01000    0.06000    0.28000
N     0.00000    0.00000    0.69167   -0.11000    0.00000    0.00000
H     0.00000    1.00881    1.04833    0.20000    0.00000    0.00000
H    -0.87365   -0.50440    1.04833    0.15000   -0.03000    0.60000
H     0.87365   -0.50440    1.04833    0.15000    0.03000   -0.60000
8
Model[12]: IRIntensity=171.0074 KM/Mole;ReducedMass=1.2165 AMU;ForceConstant=1.9331 mDyne/A;Frequency=1642.3197 cm^-1;FrequencyLabel=A1;PATH=Calculation 1;FrequenciesFrequencies
B     0.00000    0.00000   -0.85833    0.00000    0.00000   -0.01000
H     0.00000   -1.05595   -1.23167    0.00000   -0.01000    0.00000
H     0.91448    0.52797   -1.23167    0.01000    0.00000    0.00000
H    -0.91448    0.52797   -1.23167   -0.01000    0.00000    0.00000
N     0.00000    0.00000    0.69167    0.00000    0.00000    0.13000
H     0.00000    1.00881    1.04833    0.00000    0.21000   -0.53000
H    -0.87365   -0.50440    1.04833   -0.18000   -0.11000   -0.53000
H     0.87365   -0.50440    1.04833    0.18000   -0.11000   -0.53000
8
Model[13]: IRIntensity=33.1211 KM/Mole;ReducedMass=1.0547 AMU;ForceConstant=2.1854 mDyne/A;Frequency=1875.3503 cm^-1;FrequencyLabel=E;PATH=Calculation 1;FrequenciesFrequencies
B     0.00000    0.00000   -0.85833    0.00000    0.01000    0.00000
H     0.00000   -1.05595   -1.23167    0.00000    0.01000    0.00000
H     0.91448    0.52797   -1.23167    0.01000   -0.01000    0.00000
H    -0.91448    0.52797   -1.23167   -0.01000   -0.01000    0.00000
N     0.00000    0.00000    0.69167    0.00000    0.06000    0.00000
H     0.00000    1.00881    1.04833    0.00000    0.15000   -0.28000
H    -0.87365   -0.50440    1.04833    0.39000   -0.52000    0.14000
H     0.87365   -0.50440    1.04833   -0.39000   -0.53000    0.14000
8
Model[14]: IRIntensity=33.1211 KM/Mole;ReducedMass=1.0547 AMU;ForceConstant=2.1854 mDyne/A;Frequency=1875.3503 cm^-1;FrequencyLabel=E;PATH=Calculation 1;FrequenciesFrequencies
B     0.00000    0.00000   -0.85833   -0.01000    0.00000    0.00000
H     0.00000   -1.05595   -1.23167    0.01000    0.00000    0.00000
H     0.91448    0.52797   -1.23167    0.00000   -0.01000    0.00000
H    -0.91448    0.52797   -1.23167    0.00000    0.01000    0.00000
N     0.00000    0.00000    0.69167   -0.06000    0.00000    0.00000
H     0.00000    1.00881    1.04833    0.75000    0.00000    0.00000
H    -0.87365   -0.50440    1.04833    0.07000   -0.39000   -0.24000
H     0.87365   -0.50440    1.04833    0.07000    0.39000    0.24000
8
Model[15]: IRIntensity=9.5743 KM/Mole;ReducedMass=1.0272 AMU;ForceConstant=5.3938 mDyne/A;Frequency=2985.3795 cm^-1;FrequencyLabel=A1;PATH=Calculation 1;FrequenciesFrequencies
B     0.00000    0.00000   -0.85833    0.00000    0.00000    0.00000
H     0.00000   -1.05595   -1.23167    0.00000   -0.03000   -0.01000
H     0.91448    0.52797   -1.23167    0.03000    0.01000   -0.01000
H    -0.91448    0.52797   -1.23167   -0.03000    0.01000   -0.01000
N     0.00000    0.00000    0.69167    0.00000    0.00000   -0.04000
H     0.00000    1.00881    1.04833    0.00000    0.55000    0.18000
H    -0.87365   -0.50440    1.04833   -0.47000   -0.27000    0.18000
H     0.87365   -0.50440    1.04833    0.47000   -0.27000    0.18000
8
Model[16]: IRIntensity=58.5501 KM/Mole;ReducedMass=1.0945 AMU;ForceConstant=6.1053 mDyne/A;Frequency=3076.9030 cm^-1;FrequencyLabel=E;PATH=Calculation 1;FrequenciesFrequencies
B     0.00000    0.00000   -0.85833   -0.01000    0.00000    0.00000
H     0.00000   -1.05595   -1.23167    0.00000    0.00000    0.00000
H     0.91448    0.52797   -1.23167    0.04000    0.02000   -0.02000
H    -0.91448    0.52797   -1.23167    0.04000   -0.02000    0.02000
N     0.00000    0.00000    0.69167    0.08000    0.00000    0.00000
H     0.00000    1.00881    1.04833    0.00000    0.00000    0.00000
H    -0.87365   -0.50440    1.04833   -0.57000   -0.33000    0.24000
H     0.87365   -0.50440    1.04833   -0.57000    0.33000   -0.24000
8
Model[17]: IRIntensity=58.5501 KM/Mole;ReducedMass=1.0945 AMU;ForceConstant=6.1053 mDyne/A;Frequency=3076.9030 cm^-1;FrequencyLabel=E;PATH=Calculation 1;FrequenciesFrequencies
B     0.00000    0.00000   -0.85833    0.00000   -0.01000    0.00000
H     0.00000   -1.05595   -1.23167    0.00000    0.05000    0.02000
H     0.91448    0.52797   -1.23167    0.02000    0.01000   -0.01000
H    -0.91448    0.52797   -1.23167   -0.02000    0.01000   -0.01000
N     0.00000    0.00000    0.69167    0.00000    0.08000    0.00000
H     0.00000    1.00881    1.04833    0.00000   -0.76000   -0.27000
H    -0.87365   -0.50440    1.04833   -0.33000   -0.19000    0.14000
H     0.87365   -0.50440    1.04833    0.33000   -0.19000    0.14000
8
Model[18]: IRIntensity=108.9425 KM/Mole;ReducedMass=1.0329 AMU;ForceConstant=6.0504 mDyne/A;Frequency=3153.1068 cm^-1;FrequencyLabel=A1;PATH=Calculation 1;FrequenciesFrequencies
B     0.00000    0.00000   -0.85833    0.00000    0.00000   -0.05000
H     0.00000   -1.05595   -1.23167    0.00000    0.55000    0.18000
H     0.91448    0.52797   -1.23167   -0.47000   -0.27000    0.18000
H    -0.91448    0.52797   -1.23167    0.47000   -0.27000    0.18000
N     0.00000    0.00000    0.69167    0.00000    0.00000    0.00000
H     0.00000    1.00881    1.04833    0.00000    0.03000    0.01000
H    -0.87365   -0.50440    1.04833   -0.03000   -0.02000    0.01000
H     0.87365   -0.50440    1.04833    0.03000   -0.02000    0.01000
8
Model[19]: IRIntensity=260.4320 KM/Mole;ReducedMass=1.1141 AMU;ForceConstant=6.8671 mDyne/A;Frequency=3234.5035 cm^-1;FrequencyLabel=E;PATH=Calculation 1;FrequenciesFrequencies
B     0.00000    0.00000   -0.85833    0.10000    0.00000    0.00000
H     0.00000   -1.05595   -1.23167    0.02000    0.00000    0.00000
H     0.91448    0.52797   -1.23167   -0.57000   -0.34000    0.23000
H    -0.91448    0.52797   -1.23167   -0.57000    0.34000   -0.23000
N     0.00000    0.00000    0.69167    0.01000    0.00000    0.00000
H     0.00000    1.00881    1.04833    0.00000    0.00000    0.00000
H    -0.87365   -0.50440    1.04833   -0.04000   -0.02000    0.02000
H     0.87365   -0.50440    1.04833   -0.04000    0.02000   -0.02000
8
Model[20]: IRIntensity=260.4320 KM/Mole;ReducedMass=1.1141 AMU;ForceConstant=6.8671 mDyne/A;Frequency=3234.5035 cm^-1;FrequencyLabel=E;PATH=Calculation 1;FrequenciesFrequencies
B     0.00000    0.00000   -0.85833    0.00000   -0.10000    0.00000
H     0.00000   -1.05595   -1.23167    0.00000    0.76000    0.27000
H     0.91448    0.52797   -1.23167    0.34000    0.18000   -0.13000
H    -0.91448    0.52797   -1.23167   -0.34000    0.18000   -0.13000
N     0.00000    0.00000    0.69167    0.00000   -0.01000    0.00000
H     0.00000    1.00881    1.04833    0.00000    0.05000    0.02000
H    -0.87365   -0.50440    1.04833    0.02000    0.01000   -0.01000
H     0.87365   -0.50440    1.04833   -0.02000    0.01000   -0.01000
</ModelData>
</Models>
##$PEAKS=
<Peaks type="RAMAN" xUnitsExpected="1/cm"  >
<PeakData id="1" title="E (~3234 cm-1)" peakShape="broad" model="2.20" xMax="3255" xMin="3210"    />
<PeakData id="2" title="A1 (~3153 cm-1)" peakShape="broad" model="2.18" xMax="3175" xMin="3125"    />
<PeakData id="3" title="E (~3076 cm-1)" peakShape="broad" model="2.17" xMax="3100" xMin="3050"    />
<PeakData id="4" title="A1 (~2985 cm-1)" peakShape="broad" model="2.15" xMax="3015" xMin="2965"    />
<PeakData id="5" title="E (~1875 cm-1)" peakShape="broad" model="2.14" xMax="1900" xMin="1850"    />
<PeakData id="6" title="A1 (~1642 cm-1)" peakShape="broad" model="2.12" xMax="1665" xMin="1620"    />
<PeakData id="7" title="E (~1290 cm-1)" peakShape="broad" model="2.11" xMax="1310" xMin="1270"    />
<PeakData id="8" title="E (~1169 cm-1)" peakShape="broad" model="2.9" xMax="1190" xMin="1150"    />
<PeakData id="9" title="A1 (~1131 cm-1)" peakShape="broad" model="2.7" xMax="1150" xMin="1105"    />
<PeakData id="10" title="A1 (~920 cm-1)" peakShape="broad" model="2.6" xMax="940" xMin="900"    />
<PeakData id="11" title="E (~633 cm-1)" peakShape="broad" model="2.5" xMax="655" xMin="610"    />
<PeakData id="12" title="A2 (~365 cm-1)" peakShape="broad" model="2.3" xMax="385" xMin="345"    />
</Peaks>
##XUNITS=1/CM
##YUNITS=ABSORBANCE
##XFACTOR=1.0000000000
##YFACTOR=0.0000347000
##FIRSTX=165.76489258
##LASTX=3434.50195312
##MAXX=3434.50195312
##MINX=165.76489258
##MAXY=1.11039996
##MINY=0.00000000
##FIRSTY=0.00000000
##DELTAX=1.63518608
##NPOINTS=2000
##XYDATA=(X++(Y..Y))
165.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
219.7 0 0 0 0 0 0 0 0 0 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3
273.7 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3
327.6 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3
381.6 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6
435.6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12
483 12 12 12 12 12 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 20 20 20
520.6 20 23 23 23 23 26 26 26 26 29 29 29 32 32 32 35 35 35 37 37 40 40
556.6 43 46 46 49 52 52 55 58 61 63 66 69 72 78 81 86 89 95 101 107 112
590.9 121 127 135 144 156 167 179 190 205 222 239 259 280 305 331 357 389
618.7 421 455 490 527 562 597 628 654 671 683 686 680 663 643 614 579 545
646.5 507 473 438 403 372 343 317 291 271 251 231 213 199 184 173 161 150
674.3 141 133 124 118 110 104 98 92 89 84 81 75 72 69 66 63 61 58 55 55
707 52 49 49 46 43 43 40 40 40 37 37 35 35 35 32 37 37 37 35 35 35 35 32
744.6 32 32 32 32 32 32 29 29 29 29 29 29 29 29 29 43 43 43 43 43 43 43
780.6 43 43 43 43 43 43 46 46 46 46 46 46 46 46 46 46 49 49 49 49 49 49
816.6 49 52 52 52 52 52 55 55 55 55 58 58 58 61 61 61 63 63 63 66 66 69
852.5 69 72 72 75 78 78 81 84 86 89 92 95 98 101 104 107 112 118 121 127
885.2 133 141 147 167 176 184 193 205 219 231 245 262 280 297 314 334 352
913 372 386 401 412 418 418 418 409 401 386 372 354 337 320 305 288 274
940.8 262 251 239 231 219 213 205 199 193 190 184 182 179 176 173 170 170
968.6 167 167 167 167 167 167 167 167 167 167 170 170 173 173 176 176 179
996.4 182 182 184 187 190 193 196 199 202 205 207 213 216 219 225 228 233
1024.2 239 242 248 254 259 265 271 277 282 291 297 305 314 323 331 340
1050.4 349 360 372 383 395 406 421 435 450 464 481 499 516 536 556 579
1076.6 602 628 657 683 715 749 784 821 865 908 957 1009 1063 1127 1193
1101.1 1265 1346 1429 1524 1628 1741 1862 1994 2135 2288 2452 2622 2798
1122.3 2980 3159 3331 3493 3640 3764 3867 3948 4009 4058 4098 4135 4184
1143.6 4242 4320 4424 4550 4706 4893 5107 5346 5605 5876 6150 6415 6654
1164.9 6853 6991 7058 7046 6951 6781 6545 6254 5928 5582 5225 4873 4533
1186.1 4210 3908 3628 3369 3135 2919 2723 2548 2389 2245 2115 1997 1890
1207.4 1795 1709 1631 1562 1499 1444 1395 1349 1311 1277 1248 1222 1202
1228.6 1184 1170 1161 1156 1156 1156 1161 1173 1187 1207 1231 1259 1294
1249.9 1331 1378 1429 1487 1553 1628 1712 1807 1914 2032 2161 2308 2470
1271.1 2646 2836 3040 3259 3487 3720 3951 4170 4369 4533 4651 4720 4729
1292.4 4680 4573 4418 4225 4003 3767 3524 3282 3046 2824 2614 2418 2239
1313.7 2072 1922 1784 1660 1545 1441 1346 1259 1182 1110 1043 986 931 879
1336.6 833 790 749 715 680 648 620 591 568 542 522 501 481 461 447 429
1362.7 415 401 386 372 360 349 340 329 320 308 300 291 282 277 268 262
1388.9 254 248 242 236 231 225 219 216 210 207 202 199 193 190 184 182
1415 179 176 173 170 167 164 161 159 156 153 150 147 144 144 141 138 135
1442.8 135 133 130 130 127 127 124 124 121 121 118 118 115 115 115 112
1469 112 110 110 110 118 118 115 115 115 115 115 112 112 112 112 112 112
1496.8 110 110 110 110 110 110 110 110 110 110 110 110 110 110 112 112
1523 112 112 112 112 115 115 110 110 112 112 115 115 115 118 118 121 124
1550.8 124 127 130 130 133 135 138 141 144 147 150 153 141 147 150 156
1576.9 161 167 173 179 187 193 202 210 219 231 239 251 265 280 294 308
1603.1 329 346 369 392 418 447 478 513 550 591 637 689 744 804 867 937
1629.2 1012 1086 1164 1242 1314 1380 1438 1478 1501 1507 1493 1461 1412
1650.5 1352 1282 1207 1130 1052 977 908 841 778 723 671 622 579 542 504
1675 473 444 418 392 372 352 334 317 303 288 265 254 242 233 225 216 210
1702.8 202 196 190 187 182 176 173 170 167 164 161 159 156 156 153 150
1729 150 150 147 147 147 147 147 147 147 147 147 147 150 150 150 153 153
1756.8 156 159 159 161 164 167 170 173 176 179 182 187 190 193 199 205
1782.9 210 216 222 228 233 239 248 256 265 274 282 294 305 317 329 340
1809.1 354 372 386 403 424 444 464 487 513 542 571 602 637 674 718 761
1835.3 810 865 922 988 1058 1135 1222 1317 1421 1536 1663 1801 1954 2118
1858.2 2297 2487 2689 2899 3112 3326 3527 3709 3862 3974 4040 4052 4012
1879.4 3922 3787 3617 3424 3216 3000 2787 2582 2383 2199 2029 1870 1723
1900.7 1591 1470 1360 1262 1173 1089 1014 945 885 827 775 729 686 646 608
1925.2 576 545 516 490 464 441 421 401 383 366 349 334 320 305 294 282
1951.4 271 259 251 242 233 225 216 207 202 196 187 182 176 170 164 161
1977.5 156 150 147 141 138 135 130 127 124 121 118 115 112 110 107 104
2003.7 101 98 95 95 92 89 86 86 84 84 81 78 78 75 75 72 72 69 69 66 66
2038 63 63 61 61 55 55 55 52 52 52 49 49 49 46 46 46 46 43 43 43 43 40
2074 40 40 40 37 37 37 37 37 35 35 35 35 35 35 32 32 32 32 32 32 29 29
2110 29 29 29 29 29 26 26 26 26 26 26 26 26 26 23 23 23 23 23 23 23 23
2145.9 23 23 20 20 20 20 20 20 20 20 20 20 20 20 20 17 17 17 17 17 17 17
2181.9 17 17 17 17 17 17 17 17 14 14 14 14 14 14 14 14 14 14 14 14 14 14
2217.9 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12
2253.9 12 12 12 12 12 12 12 12 12 12 12 12 12 12 0 0 0 0 0 0 0 0 0 0 0
2294.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
2347.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
2399.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
2451.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
2504.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
2556.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 63 63 63 66 66 66 66 66 69 69
2602.2 69 69 69 72 72 72 72 75 75 75 75 75 78 78 78 78 81 81 81 81 84 84
2638.2 84 86 86 86 86 89 89 89 92 92 92 95 95 95 95 98 98 101 101 101 104
2672.5 104 104 107 182 182 184 184 187 190 190 193 196 196 199 202 202
2698.7 205 207 210 210 213 216 219 222 222 225 228 231 233 236 239 242
2724.8 242 245 248 251 254 256 259 265 268 271 274 277 280 282 288 291
2751 294 297 346 352 354 360 363 369 372 378 383 386 392 398 403 406 412
2778.8 418 424 429 435 441 447 455 461 467 473 481 487 496 501 510 516
2805 524 533 542 550 559 568 576 585 597 605 614 625 637 646 657 669 680
2832.8 695 706 761 775 790 804 818 833 850 865 882 899 916 934 954 974
2858.9 994 1014 1035 1058 1081 1104 1130 1156 1182 1210 1239 1268 1300
2880.2 1331 1363 1401 1435 1473 1513 1553 1597 1643 1689 1741 1793 1844
2901.4 1902 1963 2026 2092 2161 2236 2314 2395 2484 2576 2674 2778 2888
2922.7 3006 3130 3265 3409 3562 3726 3902 4092 4297 4516 4755 5014 5294
2944 5599 5931 6291 6686 7115 7588 8107 8674 9300 9986 10738 11565 12470
2965.2 13458 14533 15692 16934 18248 19614 21006 22383 23700 24893 25902
2983.2 26663 27127 27262 27061 26542 25752 24746 23588 22343 21063 19795
3001.2 18571 17412 16334 15346 14450 13640 12919 12282 11720 11233 10813
3019.2 10452 10153 9908 9718 9573 9478 9429 9424 9467 9553 9686 9865 10092
3040.4 10375 10709 11101 11556 12081 12677 13352 14110 14960 15905 16951
3058.4 18104 19357 20709 22147 23651 25187 26712 28164 29481 30588 31412
3076.4 31893 32000 31720 31081 30127 28928 27556 26084 24573 23078 21637
3094.4 20271 19003 17836 16778 15824 14974 14222 13559 12986 12490 12075
3112.4 11729 11452 11242 11092 11009 10983 11020 11121 11282 11510 11807
3130.4 12170 12608 13118 13700 14357 15084 15870 16703 17562 18421 19242
3148.4 19983 20599 21046 21288 21300 21081 20640 20012 19233 18352 17409
3166.3 16450 15499 14585 13720 12916 12179 11507 10905 10366 9890 9473
3184.3 9112 8801 8539 8326 8156 8026 7939 7893 7890 7925 8000 8118 8282
3205.6 8490 8746 9055 9418 9839 10320 10865 11470 12141 12870 13654 14476
3225.2 15320 16156 16954 17671 18265 18692 18919 18922 18703 18268 17648
3243.2 16885 16017 15086 14135 13190 12271 11398 10576 9813 9107 8458 7867
3262.8 7326 6833 6383 5974 5602 5262 4951 4666 4406 4167 3948 3744 3559
3284.1 3386 3225 3078 2939 2813 2695 2582 2478 2380 2291 2205 2124 2049
3305.3 1977 1911 1847 1787 1729 1674 1622 1573 1527 1484 1441 1401 1363
3326.6 1326 1291 1259 1228 1196 1167 1138 1112 1086 1061 1035 1012 991
3347.9 968 948 928 908 890 873 856 839 821 807 790 775 761 746 735 720
3374 709 695 683 671 660 648 640 628 553 545 536 527 519 510 501 493 487
3401.8 478 470 464 455 450 444 435 429 424 418 412 406 401 395 389 383
3428 378 375 369 363 357
##END= $$ end of Raman
##TITLE= ammonia borane
##JCAMP-DX= 5.01  $$exported from JSpecView
##DATA TYPE= INFRARED SPECTRUM
##DATA CLASS= XYDATA
##BLOCK ID=3
##ORIGIN= Department of Chemistry, UWI, Jamaica
##OWNER= public domain
##LONGDATE= 2012/03/11 09:37:29.0478 -0500 $$ export date from JSpecView
##SPECTROMETER/DATA SYSTEM= from scan
##$MODELS=
<Models>
<ModelData id="AB3" type="MOL">
ammonia borane
RLDSViewer          3D                             0

  8  7  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000   -0.8583 B   0  0  0  0  0  0  0  0  0  1
    0.0000   -1.0560   -1.2317 H   0  0  0  0  0  0  0  0  0  2
    0.9145    0.5280   -1.2317 H   0  0  0  0  0  0  0  0  0  3
   -0.9145    0.5280   -1.2317 H   0  0  0  0  0  0  0  0  0  4
    0.0000    0.0000    0.6917 N   0  0  0  0  0  0  0  0  0  5
    0.0000    1.0088    1.0483 H   0  0  0  0  0  0  0  0  0  6
   -0.8737   -0.5044    1.0483 H   0  0  0  0  0  0  0  0  0  7
    0.8737   -0.5044    1.0483 H   0  0  0  0  0  0  0  0  0  8
  1  2  1  0  0  0
  1  3  1  0  0  0
  1  4  1  0  0  0
  1  5  1  0  0  0
  5  7  1  0  0  0
  5  8  1  0  0  0
  5  6  1  0  0  0
M  END
</ModelData>
<ModelData id="3" type="XYZVIB" baseModel="AB3" vibrationScale=".5">
8
Model[1]: Convg=0.1196D-08;-V/T=1.9996;Energy=NaN;Range=M.O.s;E(RHF)=-82.5817937015 A.U.;PATH=Calculation 1;Input
B     0.00000    0.00000    0.00000
H     0.00000    0.00000    1.12000
H     1.05595    0.00000   -0.37333
H    -0.52797   -0.91448   -0.37333
N    -0.73068    1.26557   -0.51667
H    -0.73068    1.26557   -1.58667
H    -1.73948    1.26557   -0.16000
H    -0.22627    2.13922   -0.16000
8
Model[2]: Convg=0.1196D-08;-V/T=1.9996;Energy=-82.581795;Range=M.O.s;E(RHF)=-82.5817937015 A.U.;PATH=Calculation 1;Standard
B     0.00000    0.00000   -0.85833
H     0.00000   -1.05595   -1.23167
H     0.91448    0.52797   -1.23167
H    -0.91448    0.52797   -1.23167
N     0.00000    0.00000    0.69167
H     0.00000    1.00881    1.04833
H    -0.87365   -0.50440    1.04833
H     0.87365   -0.50440    1.04833
8
Model[3]: IRIntensity=0.0000 KM/Mole;ReducedMass=1.0078 AMU;ForceConstant=0.0794 mDyne/A;Frequency=365.7628 cm^-1;FrequencyLabel=A2;PATH=Calculation 1;FrequenciesFrequencies
B     0.00000    0.00000   -0.85833    0.00000    0.00000    0.00000
H     0.00000   -1.05595   -1.23167    0.40000    0.00000    0.00000
H     0.91448    0.52797   -1.23167   -0.20000    0.35000    0.00000
H    -0.91448    0.52797   -1.23167   -0.20000   -0.35000    0.00000
N     0.00000    0.00000    0.69167    0.00000    0.00000    0.00000
H     0.00000    1.00881    1.04833    0.42000    0.00000    0.00000
H    -0.87365   -0.50440    1.04833   -0.21000    0.36000    0.00000
H     0.87365   -0.50440    1.04833   -0.21000   -0.36000    0.00000
8
Model[4]: IRIntensity=4.4594 KM/Mole;ReducedMass=1.1027 AMU;ForceConstant=0.2609 mDyne/A;Frequency=633.7281 cm^-1;FrequencyLabel=E;PATH=Calculation 1;FrequenciesFrequencies
B     0.00000    0.00000   -0.85833    0.00000    0.10000    0.00000
H     0.00000   -1.05595   -1.23167    0.00000   -0.15000    0.67000
H     0.91448    0.52797   -1.23167    0.05000   -0.24000   -0.34000
H    -0.91448    0.52797   -1.23167   -0.05000   -0.24000   -0.33000
N     0.00000    0.00000    0.69167    0.00000   -0.01000    0.00000
H     0.00000    1.00881    1.04833    0.00000   -0.11000    0.31000
H    -0.87365   -0.50440    1.04833    0.01000   -0.12000   -0.16000
H     0.87365   -0.50440    1.04833   -0.01000   -0.12000   -0.15000
8
Model[5]: IRIntensity=4.4594 KM/Mole;ReducedMass=1.1027 AMU;ForceConstant=0.2609 mDyne/A;Frequency=633.7281 cm^-1;FrequencyLabel=E;PATH=Calculation 1;FrequenciesFrequencies
B     0.00000    0.00000   -0.85833    0.10000    0.00000    0.00000
H     0.00000   -1.05595   -1.23167   -0.27000    0.00000   -0.01000
H     0.91448    0.52797   -1.23167   -0.18000    0.06000   -0.57000
H    -0.91448    0.52797   -1.23167   -0.18000   -0.05000    0.58000
N     0.00000    0.00000    0.69167   -0.01000    0.00000    0.00000
H     0.00000    1.00881    1.04833   -0.13000    0.00000    0.00000
H    -0.87365   -0.50440    1.04833   -0.12000    0.01000   -0.27000
H     0.87365   -0.50440    1.04833   -0.12000    0.00000    0.27000
8
Model[6]: IRIntensity=5.1841 KM/Mole;ReducedMass=4.2730 AMU;ForceConstant=2.1336 mDyne/A;Frequency=920.5950 cm^-1;FrequencyLabel=A1;PATH=Calculation 1;FrequenciesFrequencies
B     0.00000    0.00000   -0.85833    0.00000    0.00000    0.44000
H     0.00000   -1.05595   -1.23167    0.00000    0.05000    0.28000
H     0.91448    0.52797   -1.23167   -0.04000   -0.02000    0.28000
H    -0.91448    0.52797   -1.23167    0.04000   -0.02000    0.28000
N     0.00000    0.00000    0.69167    0.00000    0.00000   -0.32000
H     0.00000    1.00881    1.04833    0.00000    0.02000   -0.39000
H    -0.87365   -0.50440    1.04833   -0.02000   -0.01000   -0.39000
H     0.87365   -0.50440    1.04833    0.02000   -0.01000   -0.39000
8
Model[7]: IRIntensity=106.8518 KM/Mole;ReducedMass=1.1418 AMU;ForceConstant=0.8614 mDyne/A;Frequency=1131.5657 cm^-1;FrequencyLabel=A1;PATH=Calculation 1;FrequenciesFrequencies
B     0.00000    0.00000   -0.85833    0.00000    0.00000   -0.11000
H     0.00000   -1.05595   -1.23167    0.00000   -0.22000    0.53000
H     0.91448    0.52797   -1.23167    0.19000    0.11000    0.53000
H    -0.91448    0.52797   -1.23167   -0.19000    0.11000    0.53000
N     0.00000    0.00000    0.69167    0.00000    0.00000   -0.02000
H     0.00000    1.00881    1.04833    0.00000   -0.01000   -0.02000
H    -0.87365   -0.50440    1.04833    0.00000    0.00000   -0.02000
H     0.87365   -0.50440    1.04833    0.00000    0.00000   -0.02000
8
Model[8]: IRIntensity=6.5125 KM/Mole;ReducedMass=1.0839 AMU;ForceConstant=0.8732 mDyne/A;Frequency=1169.3310 cm^-1;FrequencyLabel=E;PATH=Calculation 1;FrequenciesFrequencies
B     0.00000    0.00000   -0.85833   -0.09000    0.00000    0.00000
H     0.00000   -1.05595   -1.23167    0.73000    0.00000    0.00000
H     0.91448    0.52797   -1.23167    0.06000   -0.39000   -0.24000
H    -0.91448    0.52797   -1.23167    0.06000    0.39000    0.24000
N     0.00000    0.00000    0.69167    0.02000    0.00000    0.00000
H     0.00000    1.00881    1.04833   -0.06000    0.00000    0.00000
H    -0.87365   -0.50440    1.04833   -0.04000    0.01000   -0.11000
H     0.87365   -0.50440    1.04833   -0.04000   -0.01000    0.11000
8
Model[9]: IRIntensity=6.5125 KM/Mole;ReducedMass=1.0839 AMU;ForceConstant=0.8732 mDyne/A;Frequency=1169.3310 cm^-1;FrequencyLabel=E;PATH=Calculation 1;FrequenciesFrequencies
B     0.00000    0.00000   -0.85833    0.00000    0.09000    0.00000
H     0.00000   -1.05595   -1.23167    0.00000    0.16000   -0.27000
H     0.91448    0.52797   -1.23167    0.39000   -0.51000    0.14000
H    -0.91448    0.52797   -1.23167   -0.39000   -0.51000    0.14000
N     0.00000    0.00000    0.69167    0.00000   -0.02000    0.00000
H     0.00000    1.00881    1.04833    0.00000    0.03000   -0.13000
H    -0.87365   -0.50440    1.04833   -0.01000    0.05000    0.06000
H     0.87365   -0.50440    1.04833    0.01000    0.05000    0.06000
8
Model[10]: IRIntensity=31.8944 KM/Mole;ReducedMass=1.2547 AMU;ForceConstant=1.2309 mDyne/A;Frequency=1290.3662 cm^-1;FrequencyLabel=E;PATH=Calculation 1;FrequenciesFrequencies
B     0.00000    0.00000   -0.85833    0.00000    0.09000    0.00000
H     0.00000   -1.05595   -1.23167    0.00000   -0.02000    0.32000
H     0.91448    0.52797   -1.23167   -0.06000    0.08000   -0.16000
H    -0.91448    0.52797   -1.23167    0.06000    0.08000   -0.16000
N     0.00000    0.00000    0.69167    0.00000   -0.11000    0.00000
H     0.00000    1.00881    1.04833    0.00000    0.14000   -0.69000
H    -0.87365   -0.50440    1.04833   -0.03000    0.19000    0.35000
H     0.87365   -0.50440    1.04833    0.03000    0.19000    0.35000
8
Model[11]: IRIntensity=31.8944 KM/Mole;ReducedMass=1.2547 AMU;ForceConstant=1.2309 mDyne/A;Frequency=1290.3662 cm^-1;FrequencyLabel=E;PATH=Calculation 1;FrequenciesFrequencies
B     0.00000    0.00000   -0.85833    0.09000    0.00000    0.00000
H     0.00000   -1.05595   -1.23167    0.11000    0.00000    0.00000
H     0.91448    0.52797   -1.23167    0.01000   -0.06000   -0.28000
H    -0.91448    0.52797   -1.23167    0.01000    0.06000    0.28000
N     0.00000    0.00000    0.69167   -0.11000    0.00000    0.00000
H     0.00000    1.00881    1.04833    0.20000    0.00000    0.00000
H    -0.87365   -0.50440    1.04833    0.15000   -0.03000    0.60000
H     0.87365   -0.50440    1.04833    0.15000    0.03000   -0.60000
8
Model[12]: IRIntensity=171.0074 KM/Mole;ReducedMass=1.2165 AMU;ForceConstant=1.9331 mDyne/A;Frequency=1642.3197 cm^-1;FrequencyLabel=A1;PATH=Calculation 1;FrequenciesFrequencies
B     0.00000    0.00000   -0.85833    0.00000    0.00000   -0.01000
H     0.00000   -1.05595   -1.23167    0.00000   -0.01000    0.00000
H     0.91448    0.52797   -1.23167    0.01000    0.00000    0.00000
H    -0.91448    0.52797   -1.23167   -0.01000    0.00000    0.00000
N     0.00000    0.00000    0.69167    0.00000    0.00000    0.13000
H     0.00000    1.00881    1.04833    0.00000    0.21000   -0.53000
H    -0.87365   -0.50440    1.04833   -0.18000   -0.11000   -0.53000
H     0.87365   -0.50440    1.04833    0.18000   -0.11000   -0.53000
8
Model[13]: IRIntensity=33.1211 KM/Mole;ReducedMass=1.0547 AMU;ForceConstant=2.1854 mDyne/A;Frequency=1875.3503 cm^-1;FrequencyLabel=E;PATH=Calculation 1;FrequenciesFrequencies
B     0.00000    0.00000   -0.85833    0.00000    0.01000    0.00000
H     0.00000   -1.05595   -1.23167    0.00000    0.01000    0.00000
H     0.91448    0.52797   -1.23167    0.01000   -0.01000    0.00000
H    -0.91448    0.52797   -1.23167   -0.01000   -0.01000    0.00000
N     0.00000    0.00000    0.69167    0.00000    0.06000    0.00000
H     0.00000    1.00881    1.04833    0.00000    0.15000   -0.28000
H    -0.87365   -0.50440    1.04833    0.39000   -0.52000    0.14000
H     0.87365   -0.50440    1.04833   -0.39000   -0.53000    0.14000
8
Model[14]: IRIntensity=33.1211 KM/Mole;ReducedMass=1.0547 AMU;ForceConstant=2.1854 mDyne/A;Frequency=1875.3503 cm^-1;FrequencyLabel=E;PATH=Calculation 1;FrequenciesFrequencies
B     0.00000    0.00000   -0.85833   -0.01000    0.00000    0.00000
H     0.00000   -1.05595   -1.23167    0.01000    0.00000    0.00000
H     0.91448    0.52797   -1.23167    0.00000   -0.01000    0.00000
H    -0.91448    0.52797   -1.23167    0.00000    0.01000    0.00000
N     0.00000    0.00000    0.69167   -0.06000    0.00000    0.00000
H     0.00000    1.00881    1.04833    0.75000    0.00000    0.00000
H    -0.87365   -0.50440    1.04833    0.07000   -0.39000   -0.24000
H     0.87365   -0.50440    1.04833    0.07000    0.39000    0.24000
8
Model[15]: IRIntensity=9.5743 KM/Mole;ReducedMass=1.0272 AMU;ForceConstant=5.3938 mDyne/A;Frequency=2985.3795 cm^-1;FrequencyLabel=A1;PATH=Calculation 1;FrequenciesFrequencies
B     0.00000    0.00000   -0.85833    0.00000    0.00000    0.00000
H     0.00000   -1.05595   -1.23167    0.00000   -0.03000   -0.01000
H     0.91448    0.52797   -1.23167    0.03000    0.01000   -0.01000
H    -0.91448    0.52797   -1.23167   -0.03000    0.01000   -0.01000
N     0.00000    0.00000    0.69167    0.00000    0.00000   -0.04000
H     0.00000    1.00881    1.04833    0.00000    0.55000    0.18000
H    -0.87365   -0.50440    1.04833   -0.47000   -0.27000    0.18000
H     0.87365   -0.50440    1.04833    0.47000   -0.27000    0.18000
8
Model[16]: IRIntensity=58.5501 KM/Mole;ReducedMass=1.0945 AMU;ForceConstant=6.1053 mDyne/A;Frequency=3076.9030 cm^-1;FrequencyLabel=E;PATH=Calculation 1;FrequenciesFrequencies
B     0.00000    0.00000   -0.85833   -0.01000    0.00000    0.00000
H     0.00000   -1.05595   -1.23167    0.00000    0.00000    0.00000
H     0.91448    0.52797   -1.23167    0.04000    0.02000   -0.02000
H    -0.91448    0.52797   -1.23167    0.04000   -0.02000    0.02000
N     0.00000    0.00000    0.69167    0.08000    0.00000    0.00000
H     0.00000    1.00881    1.04833    0.00000    0.00000    0.00000
H    -0.87365   -0.50440    1.04833   -0.57000   -0.33000    0.24000
H     0.87365   -0.50440    1.04833   -0.57000    0.33000   -0.24000
8
Model[17]: IRIntensity=58.5501 KM/Mole;ReducedMass=1.0945 AMU;ForceConstant=6.1053 mDyne/A;Frequency=3076.9030 cm^-1;FrequencyLabel=E;PATH=Calculation 1;FrequenciesFrequencies
B     0.00000    0.00000   -0.85833    0.00000   -0.01000    0.00000
H     0.00000   -1.05595   -1.23167    0.00000    0.05000    0.02000
H     0.91448    0.52797   -1.23167    0.02000    0.01000   -0.01000
H    -0.91448    0.52797   -1.23167   -0.02000    0.01000   -0.01000
N     0.00000    0.00000    0.69167    0.00000    0.08000    0.00000
H     0.00000    1.00881    1.04833    0.00000   -0.76000   -0.27000
H    -0.87365   -0.50440    1.04833   -0.33000   -0.19000    0.14000
H     0.87365   -0.50440    1.04833    0.33000   -0.19000    0.14000
8
Model[18]: IRIntensity=108.9425 KM/Mole;ReducedMass=1.0329 AMU;ForceConstant=6.0504 mDyne/A;Frequency=3153.1068 cm^-1;FrequencyLabel=A1;PATH=Calculation 1;FrequenciesFrequencies
B     0.00000    0.00000   -0.85833    0.00000    0.00000   -0.05000
H     0.00000   -1.05595   -1.23167    0.00000    0.55000    0.18000
H     0.91448    0.52797   -1.23167   -0.47000   -0.27000    0.18000
H    -0.91448    0.52797   -1.23167    0.47000   -0.27000    0.18000
N     0.00000    0.00000    0.69167    0.00000    0.00000    0.00000
H     0.00000    1.00881    1.04833    0.00000    0.03000    0.01000
H    -0.87365   -0.50440    1.04833   -0.03000   -0.02000    0.01000
H     0.87365   -0.50440    1.04833    0.03000   -0.02000    0.01000
8
Model[19]: IRIntensity=260.4320 KM/Mole;ReducedMass=1.1141 AMU;ForceConstant=6.8671 mDyne/A;Frequency=3234.5035 cm^-1;FrequencyLabel=E;PATH=Calculation 1;FrequenciesFrequencies
B     0.00000    0.00000   -0.85833    0.10000    0.00000    0.00000
H     0.00000   -1.05595   -1.23167    0.02000    0.00000    0.00000
H     0.91448    0.52797   -1.23167   -0.57000   -0.34000    0.23000
H    -0.91448    0.52797   -1.23167   -0.57000    0.34000   -0.23000
N     0.00000    0.00000    0.69167    0.01000    0.00000    0.00000
H     0.00000    1.00881    1.04833    0.00000    0.00000    0.00000
H    -0.87365   -0.50440    1.04833   -0.04000   -0.02000    0.02000
H     0.87365   -0.50440    1.04833   -0.04000    0.02000   -0.02000
8
Model[20]: IRIntensity=260.4320 KM/Mole;ReducedMass=1.1141 AMU;ForceConstant=6.8671 mDyne/A;Frequency=3234.5035 cm^-1;FrequencyLabel=E;PATH=Calculation 1;FrequenciesFrequencies
B     0.00000    0.00000   -0.85833    0.00000   -0.10000    0.00000
H     0.00000   -1.05595   -1.23167    0.00000    0.76000    0.27000
H     0.91448    0.52797   -1.23167    0.34000    0.18000   -0.13000
H    -0.91448    0.52797   -1.23167   -0.34000    0.18000   -0.13000
N     0.00000    0.00000    0.69167    0.00000   -0.01000    0.00000
H     0.00000    1.00881    1.04833    0.00000    0.05000    0.02000
H    -0.87365   -0.50440    1.04833    0.02000    0.01000   -0.01000
H     0.87365   -0.50440    1.04833   -0.02000    0.01000   -0.01000
</ModelData>
</Models>
##$PEAKS=
<Peaks type="IR" xUnitsExpected="1/cm"  >
<PeakData id="1" title="E asymmetric stretch of the N-H group (~3307 cm-1)" peakShape="broad" model="3.17" xMax="3340" xMin="3280"    />
<PeakData id="2" title="A1 symmetric stretch of the N-H group (~3244 cm-1)" peakShape="broad" model="3.15" xMax="3270" xMin="3215"    />
<PeakData id="3" title="E asymmetric stretch of the B-H group (~2350 cm-1)" peakShape="broad" model="3.20" xMax="2370" xMin="2320"    />
<PeakData id="4" title="A1 symmetric stretch of the B-H group (~2279 cm-1)" peakShape="broad" model="3.18" xMax="2300" xMin="2250"    />
<PeakData id="5" title="E NH3 deformation (~1588 cm-1)" peakShape="broad" model="3.14" xMax="1640" xMin="1570"    />
<PeakData id="6" title="A1 NH3 deformation (~1373 cm-1)" peakShape="broad" model="3.12" xMax="1420" xMin="1350"    />
<PeakData id="7" title="E BH3 deformation (~1213 cm-1)" peakShape="broad" model="3.9" xMax="1235" xMin="1195"    />
<PeakData id="8" title="A1 BH3 deformation (~1173 cm-1)" peakShape="broad" model="3.7" xMax="1190" xMin="1150"    />
<PeakData id="9" title="E NBH rock (~1078 cm-1)" peakShape="broad" model="3.11" xMax="1100" xMin="1035"    />
<PeakData id="10" title="A1 stretch of the B-N group (~810 cm-1)" peakShape="broad" model="3.6" xMax="820" xMin="760"    />
<PeakData id="11" title="E NBH rock (~730 cm-1)" peakShape="broad" model="3.5" xMax="750" xMin="710"    />
<PeakData id="12" title="A2 (~365 cm-1)" peakShape="broad" model="3.3" xMax="385" xMin="345"    />
</Peaks>
##XUNITS= 1/CM
##YUNITS= TRANSMITTANCE
##XFACTOR= 1
##YFACTOR= 3.055240E-05
##FIRSTX= 3.999986E+03
##FIRSTY= 9.772491E-01
##LASTX= 600
##NPOINTS= 868
##MINY= 5.694967E-02
##MAXY= 9.776768E-01
##XYDATA= (X++(Y..Y))
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600C1986  $$checkpoint
##END= $$end of IR
##TITLE=ammonia borane $$ Begin of the data block
##JCAMP-DX=5.00 $$
##DATA TYPE=RAMAN SPECTRUM
##DATA CLASS=XYDATA
##BLOCK ID=4
##ORIGIN=Department of Chemistry, UWI, Jamaica
##OWNER=public domain
##DATE=13 Mar 2012 10:53:10
##SPECTROMETER/DATA SYSTEM=from scan
##$MODELS=
<Models>
<ModelData id="AB4" type="MOL">
ammonia borane
RLDSViewer          3D                             0

  8  7  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000   -0.8583 B   0  0  0  0  0  0  0  0  0  1
    0.0000   -1.0560   -1.2317 H   0  0  0  0  0  0  0  0  0  2
    0.9145    0.5280   -1.2317 H   0  0  0  0  0  0  0  0  0  3
   -0.9145    0.5280   -1.2317 H   0  0  0  0  0  0  0  0  0  4
    0.0000    0.0000    0.6917 N   0  0  0  0  0  0  0  0  0  5
    0.0000    1.0088    1.0483 H   0  0  0  0  0  0  0  0  0  6
   -0.8737   -0.5044    1.0483 H   0  0  0  0  0  0  0  0  0  7
    0.8737   -0.5044    1.0483 H   0  0  0  0  0  0  0  0  0  8
  1  2  1  0  0  0
  1  3  1  0  0  0
  1  4  1  0  0  0
  1  5  1  0  0  0
  5  7  1  0  0  0
  5  8  1  0  0  0
  5  6  1  0  0  0
M  END
</ModelData>
<ModelData id="4" type="XYZVIB" baseModel="AB4" vibrationScale=".5">
8
Model[1]: Convg=0.1196D-08;-V/T=1.9996;Energy=NaN;Range=M.O.s;E(RHF)=-82.5817937015 A.U.;PATH=Calculation 1;Input
B     0.00000    0.00000    0.00000
H     0.00000    0.00000    1.12000
H     1.05595    0.00000   -0.37333
H    -0.52797   -0.91448   -0.37333
N    -0.73068    1.26557   -0.51667
H    -0.73068    1.26557   -1.58667
H    -1.73948    1.26557   -0.16000
H    -0.22627    2.13922   -0.16000
8
Model[2]: Convg=0.1196D-08;-V/T=1.9996;Energy=-82.581795;Range=M.O.s;E(RHF)=-82.5817937015 A.U.;PATH=Calculation 1;Standard
B     0.00000    0.00000   -0.85833
H     0.00000   -1.05595   -1.23167
H     0.91448    0.52797   -1.23167
H    -0.91448    0.52797   -1.23167
N     0.00000    0.00000    0.69167
H     0.00000    1.00881    1.04833
H    -0.87365   -0.50440    1.04833
H     0.87365   -0.50440    1.04833
8
Model[3]: IRIntensity=0.0000 KM/Mole;ReducedMass=1.0078 AMU;ForceConstant=0.0794 mDyne/A;Frequency=365.7628 cm^-1;FrequencyLabel=A2;PATH=Calculation 1;FrequenciesFrequencies
B     0.00000    0.00000   -0.85833    0.00000    0.00000    0.00000
H     0.00000   -1.05595   -1.23167    0.40000    0.00000    0.00000
H     0.91448    0.52797   -1.23167   -0.20000    0.35000    0.00000
H    -0.91448    0.52797   -1.23167   -0.20000   -0.35000    0.00000
N     0.00000    0.00000    0.69167    0.00000    0.00000    0.00000
H     0.00000    1.00881    1.04833    0.42000    0.00000    0.00000
H    -0.87365   -0.50440    1.04833   -0.21000    0.36000    0.00000
H     0.87365   -0.50440    1.04833   -0.21000   -0.36000    0.00000
8
Model[4]: IRIntensity=4.4594 KM/Mole;ReducedMass=1.1027 AMU;ForceConstant=0.2609 mDyne/A;Frequency=633.7281 cm^-1;FrequencyLabel=E;PATH=Calculation 1;FrequenciesFrequencies
B     0.00000    0.00000   -0.85833    0.00000    0.10000    0.00000
H     0.00000   -1.05595   -1.23167    0.00000   -0.15000    0.67000
H     0.91448    0.52797   -1.23167    0.05000   -0.24000   -0.34000
H    -0.91448    0.52797   -1.23167   -0.05000   -0.24000   -0.33000
N     0.00000    0.00000    0.69167    0.00000   -0.01000    0.00000
H     0.00000    1.00881    1.04833    0.00000   -0.11000    0.31000
H    -0.87365   -0.50440    1.04833    0.01000   -0.12000   -0.16000
H     0.87365   -0.50440    1.04833   -0.01000   -0.12000   -0.15000
8
Model[5]: IRIntensity=4.4594 KM/Mole;ReducedMass=1.1027 AMU;ForceConstant=0.2609 mDyne/A;Frequency=633.7281 cm^-1;FrequencyLabel=E;PATH=Calculation 1;FrequenciesFrequencies
B     0.00000    0.00000   -0.85833    0.10000    0.00000    0.00000
H     0.00000   -1.05595   -1.23167   -0.27000    0.00000   -0.01000
H     0.91448    0.52797   -1.23167   -0.18000    0.06000   -0.57000
H    -0.91448    0.52797   -1.23167   -0.18000   -0.05000    0.58000
N     0.00000    0.00000    0.69167   -0.01000    0.00000    0.00000
H     0.00000    1.00881    1.04833   -0.13000    0.00000    0.00000
H    -0.87365   -0.50440    1.04833   -0.12000    0.01000   -0.27000
H     0.87365   -0.50440    1.04833   -0.12000    0.00000    0.27000
8
Model[6]: IRIntensity=5.1841 KM/Mole;ReducedMass=4.2730 AMU;ForceConstant=2.1336 mDyne/A;Frequency=920.5950 cm^-1;FrequencyLabel=A1;PATH=Calculation 1;FrequenciesFrequencies
B     0.00000    0.00000   -0.85833    0.00000    0.00000    0.44000
H     0.00000   -1.05595   -1.23167    0.00000    0.05000    0.28000
H     0.91448    0.52797   -1.23167   -0.04000   -0.02000    0.28000
H    -0.91448    0.52797   -1.23167    0.04000   -0.02000    0.28000
N     0.00000    0.00000    0.69167    0.00000    0.00000   -0.32000
H     0.00000    1.00881    1.04833    0.00000    0.02000   -0.39000
H    -0.87365   -0.50440    1.04833   -0.02000   -0.01000   -0.39000
H     0.87365   -0.50440    1.04833    0.02000   -0.01000   -0.39000
8
Model[7]: IRIntensity=106.8518 KM/Mole;ReducedMass=1.1418 AMU;ForceConstant=0.8614 mDyne/A;Frequency=1131.5657 cm^-1;FrequencyLabel=A1;PATH=Calculation 1;FrequenciesFrequencies
B     0.00000    0.00000   -0.85833    0.00000    0.00000   -0.11000
H     0.00000   -1.05595   -1.23167    0.00000   -0.22000    0.53000
H     0.91448    0.52797   -1.23167    0.19000    0.11000    0.53000
H    -0.91448    0.52797   -1.23167   -0.19000    0.11000    0.53000
N     0.00000    0.00000    0.69167    0.00000    0.00000   -0.02000
H     0.00000    1.00881    1.04833    0.00000   -0.01000   -0.02000
H    -0.87365   -0.50440    1.04833    0.00000    0.00000   -0.02000
H     0.87365   -0.50440    1.04833    0.00000    0.00000   -0.02000
8
Model[8]: IRIntensity=6.5125 KM/Mole;ReducedMass=1.0839 AMU;ForceConstant=0.8732 mDyne/A;Frequency=1169.3310 cm^-1;FrequencyLabel=E;PATH=Calculation 1;FrequenciesFrequencies
B     0.00000    0.00000   -0.85833   -0.09000    0.00000    0.00000
H     0.00000   -1.05595   -1.23167    0.73000    0.00000    0.00000
H     0.91448    0.52797   -1.23167    0.06000   -0.39000   -0.24000
H    -0.91448    0.52797   -1.23167    0.06000    0.39000    0.24000
N     0.00000    0.00000    0.69167    0.02000    0.00000    0.00000
H     0.00000    1.00881    1.04833   -0.06000    0.00000    0.00000
H    -0.87365   -0.50440    1.04833   -0.04000    0.01000   -0.11000
H     0.87365   -0.50440    1.04833   -0.04000   -0.01000    0.11000
8
Model[9]: IRIntensity=6.5125 KM/Mole;ReducedMass=1.0839 AMU;ForceConstant=0.8732 mDyne/A;Frequency=1169.3310 cm^-1;FrequencyLabel=E;PATH=Calculation 1;FrequenciesFrequencies
B     0.00000    0.00000   -0.85833    0.00000    0.09000    0.00000
H     0.00000   -1.05595   -1.23167    0.00000    0.16000   -0.27000
H     0.91448    0.52797   -1.23167    0.39000   -0.51000    0.14000
H    -0.91448    0.52797   -1.23167   -0.39000   -0.51000    0.14000
N     0.00000    0.00000    0.69167    0.00000   -0.02000    0.00000
H     0.00000    1.00881    1.04833    0.00000    0.03000   -0.13000
H    -0.87365   -0.50440    1.04833   -0.01000    0.05000    0.06000
H     0.87365   -0.50440    1.04833    0.01000    0.05000    0.06000
8
Model[10]: IRIntensity=31.8944 KM/Mole;ReducedMass=1.2547 AMU;ForceConstant=1.2309 mDyne/A;Frequency=1290.3662 cm^-1;FrequencyLabel=E;PATH=Calculation 1;FrequenciesFrequencies
B     0.00000    0.00000   -0.85833    0.00000    0.09000    0.00000
H     0.00000   -1.05595   -1.23167    0.00000   -0.02000    0.32000
H     0.91448    0.52797   -1.23167   -0.06000    0.08000   -0.16000
H    -0.91448    0.52797   -1.23167    0.06000    0.08000   -0.16000
N     0.00000    0.00000    0.69167    0.00000   -0.11000    0.00000
H     0.00000    1.00881    1.04833    0.00000    0.14000   -0.69000
H    -0.87365   -0.50440    1.04833   -0.03000    0.19000    0.35000
H     0.87365   -0.50440    1.04833    0.03000    0.19000    0.35000
8
Model[11]: IRIntensity=31.8944 KM/Mole;ReducedMass=1.2547 AMU;ForceConstant=1.2309 mDyne/A;Frequency=1290.3662 cm^-1;FrequencyLabel=E;PATH=Calculation 1;FrequenciesFrequencies
B     0.00000    0.00000   -0.85833    0.09000    0.00000    0.00000
H     0.00000   -1.05595   -1.23167    0.11000    0.00000    0.00000
H     0.91448    0.52797   -1.23167    0.01000   -0.06000   -0.28000
H    -0.91448    0.52797   -1.23167    0.01000    0.06000    0.28000
N     0.00000    0.00000    0.69167   -0.11000    0.00000    0.00000
H     0.00000    1.00881    1.04833    0.20000    0.00000    0.00000
H    -0.87365   -0.50440    1.04833    0.15000   -0.03000    0.60000
H     0.87365   -0.50440    1.04833    0.15000    0.03000   -0.60000
8
Model[12]: IRIntensity=171.0074 KM/Mole;ReducedMass=1.2165 AMU;ForceConstant=1.9331 mDyne/A;Frequency=1642.3197 cm^-1;FrequencyLabel=A1;PATH=Calculation 1;FrequenciesFrequencies
B     0.00000    0.00000   -0.85833    0.00000    0.00000   -0.01000
H     0.00000   -1.05595   -1.23167    0.00000   -0.01000    0.00000
H     0.91448    0.52797   -1.23167    0.01000    0.00000    0.00000
H    -0.91448    0.52797   -1.23167   -0.01000    0.00000    0.00000
N     0.00000    0.00000    0.69167    0.00000    0.00000    0.13000
H     0.00000    1.00881    1.04833    0.00000    0.21000   -0.53000
H    -0.87365   -0.50440    1.04833   -0.18000   -0.11000   -0.53000
H     0.87365   -0.50440    1.04833    0.18000   -0.11000   -0.53000
8
Model[13]: IRIntensity=33.1211 KM/Mole;ReducedMass=1.0547 AMU;ForceConstant=2.1854 mDyne/A;Frequency=1875.3503 cm^-1;FrequencyLabel=E;PATH=Calculation 1;FrequenciesFrequencies
B     0.00000    0.00000   -0.85833    0.00000    0.01000    0.00000
H     0.00000   -1.05595   -1.23167    0.00000    0.01000    0.00000
H     0.91448    0.52797   -1.23167    0.01000   -0.01000    0.00000
H    -0.91448    0.52797   -1.23167   -0.01000   -0.01000    0.00000
N     0.00000    0.00000    0.69167    0.00000    0.06000    0.00000
H     0.00000    1.00881    1.04833    0.00000    0.15000   -0.28000
H    -0.87365   -0.50440    1.04833    0.39000   -0.52000    0.14000
H     0.87365   -0.50440    1.04833   -0.39000   -0.53000    0.14000
8
Model[14]: IRIntensity=33.1211 KM/Mole;ReducedMass=1.0547 AMU;ForceConstant=2.1854 mDyne/A;Frequency=1875.3503 cm^-1;FrequencyLabel=E;PATH=Calculation 1;FrequenciesFrequencies
B     0.00000    0.00000   -0.85833   -0.01000    0.00000    0.00000
H     0.00000   -1.05595   -1.23167    0.01000    0.00000    0.00000
H     0.91448    0.52797   -1.23167    0.00000   -0.01000    0.00000
H    -0.91448    0.52797   -1.23167    0.00000    0.01000    0.00000
N     0.00000    0.00000    0.69167   -0.06000    0.00000    0.00000
H     0.00000    1.00881    1.04833    0.75000    0.00000    0.00000
H    -0.87365   -0.50440    1.04833    0.07000   -0.39000   -0.24000
H     0.87365   -0.50440    1.04833    0.07000    0.39000    0.24000
8
Model[15]: IRIntensity=9.5743 KM/Mole;ReducedMass=1.0272 AMU;ForceConstant=5.3938 mDyne/A;Frequency=2985.3795 cm^-1;FrequencyLabel=A1;PATH=Calculation 1;FrequenciesFrequencies
B     0.00000    0.00000   -0.85833    0.00000    0.00000    0.00000
H     0.00000   -1.05595   -1.23167    0.00000   -0.03000   -0.01000
H     0.91448    0.52797   -1.23167    0.03000    0.01000   -0.01000
H    -0.91448    0.52797   -1.23167   -0.03000    0.01000   -0.01000
N     0.00000    0.00000    0.69167    0.00000    0.00000   -0.04000
H     0.00000    1.00881    1.04833    0.00000    0.55000    0.18000
H    -0.87365   -0.50440    1.04833   -0.47000   -0.27000    0.18000
H     0.87365   -0.50440    1.04833    0.47000   -0.27000    0.18000
8
Model[16]: IRIntensity=58.5501 KM/Mole;ReducedMass=1.0945 AMU;ForceConstant=6.1053 mDyne/A;Frequency=3076.9030 cm^-1;FrequencyLabel=E;PATH=Calculation 1;FrequenciesFrequencies
B     0.00000    0.00000   -0.85833   -0.01000    0.00000    0.00000
H     0.00000   -1.05595   -1.23167    0.00000    0.00000    0.00000
H     0.91448    0.52797   -1.23167    0.04000    0.02000   -0.02000
H    -0.91448    0.52797   -1.23167    0.04000   -0.02000    0.02000
N     0.00000    0.00000    0.69167    0.08000    0.00000    0.00000
H     0.00000    1.00881    1.04833    0.00000    0.00000    0.00000
H    -0.87365   -0.50440    1.04833   -0.57000   -0.33000    0.24000
H     0.87365   -0.50440    1.04833   -0.57000    0.33000   -0.24000
8
Model[17]: IRIntensity=58.5501 KM/Mole;ReducedMass=1.0945 AMU;ForceConstant=6.1053 mDyne/A;Frequency=3076.9030 cm^-1;FrequencyLabel=E;PATH=Calculation 1;FrequenciesFrequencies
B     0.00000    0.00000   -0.85833    0.00000   -0.01000    0.00000
H     0.00000   -1.05595   -1.23167    0.00000    0.05000    0.02000
H     0.91448    0.52797   -1.23167    0.02000    0.01000   -0.01000
H    -0.91448    0.52797   -1.23167   -0.02000    0.01000   -0.01000
N     0.00000    0.00000    0.69167    0.00000    0.08000    0.00000
H     0.00000    1.00881    1.04833    0.00000   -0.76000   -0.27000
H    -0.87365   -0.50440    1.04833   -0.33000   -0.19000    0.14000
H     0.87365   -0.50440    1.04833    0.33000   -0.19000    0.14000
8
Model[18]: IRIntensity=108.9425 KM/Mole;ReducedMass=1.0329 AMU;ForceConstant=6.0504 mDyne/A;Frequency=3153.1068 cm^-1;FrequencyLabel=A1;PATH=Calculation 1;FrequenciesFrequencies
B     0.00000    0.00000   -0.85833    0.00000    0.00000   -0.05000
H     0.00000   -1.05595   -1.23167    0.00000    0.55000    0.18000
H     0.91448    0.52797   -1.23167   -0.47000   -0.27000    0.18000
H    -0.91448    0.52797   -1.23167    0.47000   -0.27000    0.18000
N     0.00000    0.00000    0.69167    0.00000    0.00000    0.00000
H     0.00000    1.00881    1.04833    0.00000    0.03000    0.01000
H    -0.87365   -0.50440    1.04833   -0.03000   -0.02000    0.01000
H     0.87365   -0.50440    1.04833    0.03000   -0.02000    0.01000
8
Model[19]: IRIntensity=260.4320 KM/Mole;ReducedMass=1.1141 AMU;ForceConstant=6.8671 mDyne/A;Frequency=3234.5035 cm^-1;FrequencyLabel=E;PATH=Calculation 1;FrequenciesFrequencies
B     0.00000    0.00000   -0.85833    0.10000    0.00000    0.00000
H     0.00000   -1.05595   -1.23167    0.02000    0.00000    0.00000
H     0.91448    0.52797   -1.23167   -0.57000   -0.34000    0.23000
H    -0.91448    0.52797   -1.23167   -0.57000    0.34000   -0.23000
N     0.00000    0.00000    0.69167    0.01000    0.00000    0.00000
H     0.00000    1.00881    1.04833    0.00000    0.00000    0.00000
H    -0.87365   -0.50440    1.04833   -0.04000   -0.02000    0.02000
H     0.87365   -0.50440    1.04833   -0.04000    0.02000   -0.02000
8
Model[20]: IRIntensity=260.4320 KM/Mole;ReducedMass=1.1141 AMU;ForceConstant=6.8671 mDyne/A;Frequency=3234.5035 cm^-1;FrequencyLabel=E;PATH=Calculation 1;FrequenciesFrequencies
B     0.00000    0.00000   -0.85833    0.00000   -0.10000    0.00000
H     0.00000   -1.05595   -1.23167    0.00000    0.76000    0.27000
H     0.91448    0.52797   -1.23167    0.34000    0.18000   -0.13000
H    -0.91448    0.52797   -1.23167   -0.34000    0.18000   -0.13000
N     0.00000    0.00000    0.69167    0.00000   -0.01000    0.00000
H     0.00000    1.00881    1.04833    0.00000    0.05000    0.02000
H    -0.87365   -0.50440    1.04833    0.02000    0.01000   -0.01000
H     0.87365   -0.50440    1.04833   -0.02000    0.01000   -0.01000
</ModelData>
</Models>
##$PEAKS=
<Peaks type="RAMAN" xUnitsExpected="1/cm"  >
<PeakData id="1" title="E asymmetric stretch of the N-H group (~3307 cm-1)" peakShape="broad" model="4.17" xMax="3340" xMin="3280"    />
<PeakData id="2" title="A1 symmetric stretch of the N-H group (~3244 cm-1)" peakShape="broad" model="4.15" xMax="3270" xMin="3215"    />
<PeakData id="3" title="E asymmetric stretch of the B-H group (~2350 cm-1)" peakShape="broad" model="4.20" xMax="2400" xMin="2340"    />
<PeakData id="4" title="A1 symmetric stretch of the B-H group (~2279 cm-1)" peakShape="broad" model="4.18" xMax="2300" xMin="2250"    />
<PeakData id="5" title="E NH3 deformation (~1588 cm-1)" peakShape="broad" model="4.14" xMax="1640" xMin="1570"    />
<PeakData id="6" title="A1 NH3 deformation (~1373 cm-1)" peakShape="broad" model="4.12" xMax="1420" xMin="1350"    />
<PeakData id="7" title="E BH3 deformation (~1213 cm-1)" peakShape="broad" model="4.9" xMax="1235" xMin="1195"    />
<PeakData id="8" title="A1 BH3 deformation (~1173 cm-1)" peakShape="broad" model="4.7" xMax="1190" xMin="1150"    />
<PeakData id="9" title="E NBH rock (~1078 cm-1)" peakShape="broad" model="4.11" xMax="1100" xMin="1035"    />
<PeakData id="10" title="A1 stretch of the B-N group (~810 cm-1)" peakShape="broad" model="4.6" xMax="820" xMin="760"    />
<PeakData id="11" title="E NBH rock (~730 cm-1)" peakShape="broad" model="4.5" xMax="750" xMin="710"    />
<PeakData id="12" title="A2 (~365 cm-1)" peakShape="broad" model="4.3" xMax="385" xMin="345"    />
</Peaks>
##XUNITS=1/CM
##YUNITS= RAMAN INTENSITY
##XFACTOR=1.0000000000
##YFACTOR=0.0000368962
##FIRSTX=50.00000000
##LASTX=3999.98193359
##FIRSTY=0.03641655
##DELTAX=4.34541464
##NPOINTS=910
##XYDATA=(X++(Y..Y))
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4000C79
##END=$$ End of RAMAN
##END=