WebMO Job Summary
254379: C2H4, 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
Symmetry
D2H
Basis
6-31G(d)
RB3LYP Energy
-78.5874582996 Hartree
ZPE
0.051228 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-78.533189 Hartree
Enthalpy
-78.532245 Hartree
Free Energy
-78.557106 Hartree
C
v
8.089 cal/mol-K
Entropy
52.325 cal/mol-K
Dipole Moment
0.0000 Debye
Server
batch (259726)
CPU time
77.8 sec
Geometry Sequence Energies
Step
Energy
0
-78.5859375182
1
-78.5874093762
2
-78.5874538364
3
-78.5874582996
4
-78.5874582996
5
-78.5874582996
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
146.95703
4.90195887450
b
30.04222
1.00210059320
c
24.94313
0.83201325899
Partial Charges
Atom
Symbol
Charge
1
C
-0.285447
2
C
-0.285447
3
H
0.142724
4
H
0.142724
5
H
0.142724
6
H
0.142724
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
B2U
835.2073
0.7341
2
B2G
956.1112
0.0000
3
B3U
975.7815
83.0039
4
AU
1069.8686
0.0000
5
B3G
1248.0547
0.0000
6
AG
1395.9121
0.0000
7
B1U
1494.5143
5.2349
8
AG
1720.4765
0.0000
9
B1U
3152.1854
18.7547
10
AG
3167.6368
0.0000
11
B3G
3222.5273
0.0000
12
B2U
3248.0671
33.5744
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
AN OPTIMIST IS A GUY THAT HAS NEVER HAD MUCH EXPERIENCE (CERTAIN MAXIMS OF ARCHY -- DON MARQUIS)