WebMO Job Summary
610483: C6H2, Optimize + Vib Freq - Gaussian
Raw Output
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
C
6
H
2
Symmetry
D*H
Basis
6-31G(d)
RB3LYP Energy
-229.640060218 Hartree
ZPE
0.048951 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-229.585207 Hartree
Enthalpy
-229.584263 Hartree
Free Energy
-229.617006 Hartree
C
v
20.967 cal/mol-K
Entropy
68.914 cal/mol-K
Dipole Moment
0.0000 Debye
Server
default (2766606)
CPU time
80.2 sec
Geometry Sequence Energies
Step
Energy
0
-229.597440212
1
-229.632301280
2
-229.640009668
3
-229.640058944
4
-229.640060218
5
-229.640060218
6
-229.640060218
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
0.0000000
0.00000000000
b
1.3216007
0.04408385417
c
1.3216007
0.04408385417
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
PIU
120.3896
3.2827
2
PIU
120.3896
3.2827
3
PIG
298.5163
0.0000
4
PIG
298.5163
0.0000
5
PIG
573.8570
0.0000
6
PIG
573.8570
0.0000
7
PIU
575.6994
79.4567
8
PIU
575.6994
79.4567
9
PIU
631.3179
24.0143
10
PIU
631.3179
24.0143
11
SGG
641.0409
0.0000
12
PIG
785.5441
0.0000
13
PIG
785.5441
0.0000
14
SGU
1216.8893
3.2630
15
SGG
2121.5444
0.0000
16
SGU
2235.1191
0.2645
17
SGG
2316.4478
0.0000
18
SGG
3492.4431
0.0000
19
SGU
3492.8335
238.2083
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
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