WebMO Job Summary

262217: H3B borane, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ
Method B3LYP
Stoichiometry BH3
Symmetry D3H
Basis 6-311+G(2d,p)
RB3LYP Energy -26.6223433662 Hartree
ZPE 0.026222 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -26.593236 Hartree
Enthalpy -26.592292 Hartree
Free Energy -26.613665 Hartree
Cv 6.603 cal/mol-K
Entropy 44.984 cal/mol-K
Dipole Moment 0.0000 Debye
Server class (263162)
CPU time 117.3 sec

Geometry Sequence Energies

Step Energy (au)  
0 -26.6152089989  
1 -26.6222816806  
2 -26.6223433662  
3 -26.6223433662  
4 -26.6223433662  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 236.50760 7.88904436015
b 236.50760 7.88904436015
c 118.25380 3.94452218007

Partial Charges

Atom Symbol Charge
1 B 0.075596  
2 H -0.025199  
3 H -0.025199  
4 H -0.025199  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A2" 1160.0984 83.4626
2 E' 1202.9370 14.7114
3 E' 1202.9375 14.7112
4 A1' 2563.6122 0.0000
5 E' 2690.2801 128.2871
6 E' 2690.2812 128.2839
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

I DON'T PRETEND TO UNDERSTAND THE UNIVERSE -- IT'S A GREAT DEAL BIGGER THAN I AM. -- ATTR. TO WILLIAM ALLINGHAM (1828-89)