WebMO Job Summary
359149: Ethene (C2H4), Optimize + Vib Freq - Gaussian
Raw Output
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Calculated Quantities
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Overview
Quantity
Value
Route
#N MP2/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
C
2
H
4
Symmetry
D2H
Basis
6-31G(d)
RHF Energy
-78.0309742139 Hartree
MP2 Energy
-78.285027463705 Hartree
ZPE
0.052038 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-78.229953 Hartree
Enthalpy
-78.229009 Hartree
Free Energy
-78.253867 Hartree
C
v
8.042 cal/mol-K
Entropy
52.318 cal/mol-K
Dipole Moment
0.0000 Debye
Server
batch (368868)
CPU time
11.3 sec
Geometry Sequence Energies
Step
Energy
0
-78.0290258265
1
-78.0310314116
2
-78.0309742139
3
-78.0309742139
4
-78.0309742139
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
146.97178
4.90245088154
b
29.91216
0.99776225858
c
24.85383
0.82903453162
Partial Charges
Atom
Symbol
Charge
1
C
-0.354284
2
C
-0.354284
3
H
0.177142
4
H
0.177142
5
H
0.177142
6
H
0.177142
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
B2U
849.4325
0.8943
2
B2G
937.3933
0.0000
3
B3U
988.0318
93.1738
4
AU
1083.5710
0.0000
5
B3G
1265.1537
0.0000
6
AG
1413.6329
0.0000
7
B1U
1519.3289
5.0924
8
AG
1717.5438
0.0000
9
B1U
3213.5399
10.6569
10
AG
3230.6398
0.0000
11
B3G
3300.5639
0.0000
12
B2U
3323.2504
23.2708
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
MY DESCRIPTION OF EXPERIENCE IS NOT WHAT HAPPENS TO A MAN. EXPERIENCE IS WHAT A MAN DOES WITH WHAT HAPPENS TO HIM. - CHUCK KNOX, SEATTLE SEAHAWKS, 1985