WebMO Job Summary
309: H6B2, Optimize + Vib Freq - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
B
2
H
6
Symmetry
D2H
Basis
6-31G(d)
RB3LYP Energy
-53.2882839049 Hartree
ZPE
0.063498 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-53.221205 Hartree
Enthalpy
-53.220260 Hartree
Free Energy
-53.246606 Hartree
C
v
11.291 cal/mol-K
Entropy
55.449 cal/mol-K
Dipole Moment
0.0000 Debye
Server
localhost (283)
CPU time
8.1 sec
Geometry Sequence Energies
Step
Energy
0
-53.2882824312
1
-53.2882839049
2
-53.2882839049
3
-53.2882839049
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
80.36381
2.68064815693
b
18.19369
0.60687617432
c
16.71638
0.55759841697
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
B2U
352.1422
13.5767
2
AG
797.8015
0.0000
3
AU
851.1418
0.0000
4
B2G
887.9895
0.0000
5
B1G
945.7596
0.0000
6
B2U
976.0393
1.0496
7
B1U
999.3344
20.2860
8
B3G
1054.1147
0.0000
9
B3U
1203.8802
78.5395
10
AG
1209.3091
0.0000
11
B3U
1731.4896
473.7033
12
B2G
1863.6511
0.0000
13
B1U
2022.4444
21.0318
14
AG
2205.9311
0.0000
15
B3U
2640.0142
144.6635
16
AG
2653.4210
0.0000
17
B1G
2732.4938
0.0000
18
B2U
2745.6098
177.4689
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
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