WebMO Job Summary
254384: C2H4 D2d twisted, 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
2
H
4
(3)
Symmetry
D2D
Basis
6-31G(d)
UB3LYP Energy
-78.4856207319 Hartree
ZPE
0.045677 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-78.436245 Hartree
Enthalpy
-78.435301 Hartree
Free Energy
-78.462309 Hartree
C
v
11.047 cal/mol-K
Entropy
56.843 cal/mol-K
Dipole Moment
0.0000 Debye
Server
batch (259731)
CPU time
86.1 sec
Geometry Sequence Energies
Step
Energy
0
-78.4743084943
1
-78.4851584071
2
-78.4855581045
3
-78.4856168965
4
-78.4856207319
5
-78.4856207319
6
-78.4856207319
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
146.32936
4.88102205693
b
23.85096
0.79558238920
c
23.85096
0.79558238920
Partial Charges
Atom
Symbol
Charge
1
C
-0.312633
2
C
-0.312633
3
H
0.156316
4
H
0.156316
5
H
0.156316
6
H
0.156316
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
E
391.9008
52.8896
2
E
391.9008
52.8896
3
B1
717.6809
0.0000
4
E
937.5921
0.5069
5
E
937.5921
0.5069
6
A1
1146.4348
0.0000
7
B2
1452.5533
0.0141
8
A1
1475.2125
0.0000
9
A1
3109.1472
0.0000
10
B2
3115.3596
25.2655
11
E
3187.2298
16.6282
12
E
3187.2298
16.6282
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
MISERY NO LONGER LOVES COMPANY. NOWADAYS IT INSISTS ON IT. -- BAKER'S LAW