WebMO Job Summary
556609: C2H2O ketene, 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
C
2
H
2
O
Symmetry
C2V
Basis
6-31G(d)
RB3LYP Energy
-152.598470877 Hartree
ZPE
0.031748 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-152.563198 Hartree
Enthalpy
-152.562254 Hartree
Free Energy
-152.589677 Hartree
C
v
10.238 cal/mol-K
Entropy
57.717 cal/mol-K
Dipole Moment
1.4995 Debye
Server
batch (569672)
CPU time
100.2 sec
Geometry Sequence Energies
Step
Energy
0
-152.582519720
1
-152.598376537
2
-152.598470877
3
-152.598470877
4
-152.598470877
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
284.81583
9.50043346321
b
10.18737
0.33981408565
c
9.83557
0.32807930078
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
B2
441.3607
2.9270
2
B1
538.6663
69.7696
3
B1
595.6608
78.6156
4
B2
1002.3872
8.3768
5
A1
1180.5064
6.9585
6
A1
1435.8096
16.4044
7
A1
2240.9832
526.6305
8
A1
3206.6088
23.9149
9
B2
3293.8823
5.6118
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
THEREFORE SHALL EVIL COME UPON THEE... THOU SHALT NOT KNOW FROM WHENCE IT RISETH... AND MISCHIEF SHALL FALL UPON THEE... THOU SHALT NOT BE ABLE TO PUT IT OFF... AND DESOLATION SHALL COME UPON THEE SUDDENLY... WHICH THOU SHALT NOT KNOW... ISAIAH 47.11