WebMO Job Summary
417770: C4H8 cis-2-butene, Optimize + Vib Freq - Gaussian
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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
C2V
Basis
6-31G(d)
RB3LYP Energy
-157.224774214 Hartree
ZPE
0.108697 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-157.110617 Hartree
Enthalpy
-157.109673 Hartree
Free Energy
-157.143159 Hartree
C
v
18.051 cal/mol-K
Entropy
70.477 cal/mol-K
Dipole Moment
0.1786 Debye
Server
batch (428936)
CPU time
112.5 sec
Geometry Sequence Energies
Step
Energy
0
-157.223121259
1
-157.224759387
2
-157.224773443
3
-157.224774214
4
-157.224774214
5
-157.224774214
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
16.31308
0.54414577701
b
5.03915
0.16808795103
c
4.04220
0.13483327856
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
B1
133.5081
0.8798
2
A2
154.8999
0.0000
3
A1
292.1454
0.0026
4
A2
395.3416
0.0000
5
B2
571.9997
6.8439
6
B1
700.9351
32.1064
7
A1
876.7231
0.4091
8
B2
989.9467
13.4809
9
A2
1012.0549
0.0000
10
A1
1036.1083
0.8432
11
A2
1070.5510
0.0000
12
B1
1080.6979
0.9557
13
B2
1171.6935
1.2062
14
A1
1306.6663
0.0378
15
B2
1414.3400
5.0529
16
A1
1448.0174
2.5898
17
B2
1460.8170
6.4962
18
A2
1512.3108
0.0000
19
B1
1515.9517
10.0271
20
B2
1519.3299
2.4234
21
A1
1526.8216
4.8425
22
A1
1754.8442
3.1062
23
B2
3031.7073
50.0994
24
A1
3034.3605
12.0442
25
A2
3074.4330
0.0000
26
B1
3075.0499
55.7455
27
B2
3120.4602
3.0342
28
A1
3135.6949
8.2310
29
B2
3137.2284
23.0721
30
A1
3157.9597
70.1877
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
HEAVEN'S NET CASTS WIDE. THOUGH ITS MESHES ARE COARSE, NOTHING SLIPS THROUGH. -- LAO-TSU