WebMO Job Summary
417769: C4H8 trans-2-butene, 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
4
H
8
Symmetry
C2H
Basis
6-31G(d)
RB3LYP Energy
-157.226911314 Hartree
ZPE
0.108497 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-157.112941 Hartree
Enthalpy
-157.111997 Hartree
Free Energy
-157.145167 Hartree
C
v
18.199 cal/mol-K
Entropy
69.811 cal/mol-K
Dipole Moment
0.0000 Debye
Server
batch (428935)
CPU time
98.8 sec
Geometry Sequence Energies
Step
Energy
0
-157.225136393
1
-157.226897812
2
-157.226911314
3
-157.226911314
4
-157.226911314
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
34.75503
1.15930301355
b
3.70317
0.12352445504
c
3.49110
0.11645056127
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
AU
177.5201
1.1219
2
BG
232.0165
0.0000
3
AU
244.6450
2.9190
4
BU
281.8787
1.0039
5
AG
501.9428
0.0000
6
BG
755.0910
0.0000
7
AG
884.1256
0.0000
8
BU
998.4797
14.3976
9
AU
1011.0301
25.2181
10
BG
1076.0302
0.0000
11
AU
1082.7697
0.1689
12
BU
1086.0355
1.3099
13
AG
1179.1366
0.0000
14
BU
1345.2229
5.9531
15
AG
1346.0515
0.0000
16
BU
1441.4440
2.5271
17
AG
1443.2734
0.0000
18
AU
1510.0545
11.2345
19
BG
1510.3082
0.0000
20
AG
1519.5534
0.0000
21
BU
1527.3513
13.6434
22
AG
1764.7296
0.0000
23
BU
3029.7627
74.4455
24
AG
3030.4940
0.0000
25
AU
3075.7231
59.6217
26
BG
3075.9660
0.0000
27
BU
3110.2416
19.9155
28
AG
3112.1432
0.0000
29
AG
3131.9713
0.0000
30
BU
3139.5583
84.5983
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
THEORY: SUPPOSITION WHICH HAS SCIENTIFIC BASIS, BUT NOT EXPERIMENTALLY PROVEN. FACT: A THEORY WHICH HAS BEEN PROVEN BY ENOUGH MONEY TO PAY FOR THE EXPERIMENTS. -- THE WIZARD OF ID