WebMO Job Summary
481658: C2H4O, 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
O
Symmetry
C1
Basis
6-31G(d)
RB3LYP Energy
-153.830120015 Hartree
ZPE
0.055820 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-153.770406 Hartree
Enthalpy
-153.769462 Hartree
Free Energy
-153.799259 Hartree
C
v
11.151 cal/mol-K
Entropy
62.713 cal/mol-K
Dipole Moment
2.6408 Debye
Server
batch (493820)
CPU time
182.2 sec
Geometry Sequence Energies
Step
Energy
0
-153.829011557
1
-153.828694084
2
-153.829495588
3
-153.829755699
4
-153.830062480
5
-153.830051395
6
-153.830119158
7
-153.830119480
8
-153.830120015
9
-153.830120015
10
-153.830120015
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
56.87524
1.89715379698
b
10.07401
0.33603280307
c
9.03683
0.30143620224
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
154.9634
0.2811
2
A
506.9129
12.8752
3
A
779.6087
0.6647
4
A
893.4412
8.2300
5
A
1136.9581
24.6653
6
A
1144.7752
1.4985
7
A
1402.9842
18.5125
8
A
1446.0858
12.4242
9
A
1490.0186
17.0174
10
A
1499.4945
9.3207
11
A
1842.8277
156.6627
12
A
2897.2367
138.3755
13
A
3043.4531
2.5937
14
A
3099.6446
9.3053
15
A
3163.8933
10.4654
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
DO NOT LET SELFISH MEN OR GREEDY INTERESTS SKIN YOUR COUNTRY OF ITS BEAUTY, ITS RICHES, OR ITS ROMANCE. -- THEODORE ROOSEVELT