WebMO Job Summary
509655: H3B mono-borane, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
BH
3
Symmetry
D3H
Basis
6-31G(d)
RB3LYP Energy
-26.6130000917 Hartree
ZPE
0.026501 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-26.583615 Hartree
Enthalpy
-26.582670 Hartree
Free Energy
-26.604054 Hartree
C
v
6.589 cal/mol-K
Entropy
45.005 cal/mol-K
Dipole Moment
0.0000 Debye
Server
batch (522695)
CPU time
80.5 sec
Geometry Sequence Energies
Step
Energy
0
-26.6045386496
1
-26.6129595577
2
-26.6130000917
3
-26.6130000917
4
-26.6130000917
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
234.55479
7.82390563007
b
234.55479
7.82390563007
c
117.27739
3.91195264826
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A2"
1160.2648
93.7987
2
E'
1213.5082
15.3104
3
E'
1213.5087
15.3092
4
A1'
2593.6803
0.0000
5
E'
2725.9175
129.8167
6
E'
2725.9188
129.8074
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
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