WebMO Job Summary
385422: C2H4 ethylene, Optimize + Vib Freq - Gaussian
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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
C
2
H
4
Symmetry
D2H
Basis
6-311+G(2d,p)
RB3LYP Energy
-78.617639673 Hartree
ZPE
0.050833 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-78.563766 Hartree
Enthalpy
-78.562822 Hartree
Free Energy
-78.587672 Hartree
C
v
8.089 cal/mol-K
Entropy
52.301 cal/mol-K
Dipole Moment
0.0000 Debye
Server
class (387005)
CPU time
130.4 sec
Geometry Sequence Energies
Step
Energy (au)
0
-78.6165139425
1
-78.6176032021
2
-78.6176362995
3
-78.6176396730
4
-78.6176396730
5
-78.6176396730
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
147.35067
4.91508929154
b
30.32554
1.01155113115
c
25.14961
0.83890069042
Partial Charges
Atom
Symbol
Charge
1
C
-0.179329
2
C
-0.179329
3
H
0.089664
4
H
0.089664
5
H
0.089664
6
H
0.089664
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
B2U
838.0072
0.2570
2
B3U
974.1206
104.4173
3
B2G
976.2956
0.0000
4
AU
1058.1362
0.0000
5
B3G
1247.3756
0.0000
6
AG
1379.6110
0.0000
7
B1U
1478.3502
9.5385
8
AG
1686.3244
0.0000
9
B1U
3123.6947
16.8063
10
AG
3136.2119
0.0000
11
B3G
3193.4235
0.0000
12
B2U
3221.4553
20.6336
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
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