WebMO Job Summary
262217: H3B borane, Optimize + Vib Freq - Gaussian
Raw Output
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT FREQ
Method
B3LYP
Stoichiometry
BH
3
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
C
v
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
None
Loop
Cycle
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
Show all
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)