WebMO Job Summary
622932: C4H8 cis 2-butene C2v, 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
-157.224774136 Hartree
ZPE
0.108705 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-157.110619 Hartree
Enthalpy
-157.109674 Hartree
Free Energy
-157.143128 Hartree
C
v
18.044 cal/mol-K
Entropy
70.409 cal/mol-K
Dipole Moment
0.1785 Debye
Server
batch (636207)
CPU time
137.9 sec
Geometry Sequence Energies
Step
Energy
0
-157.224774136
1
-157.224774136
2
-157.224774136
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
16.31549
0.54422616596
b
5.03883
0.16807727698
c
4.04227
0.13483561351
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
B1
136.1798
0.8768
2
A2
157.3331
0.0000
3
A1
292.0317
0.0026
4
A2
395.5317
0.0000
5
B2
572.0446
6.8422
6
B1
701.0502
32.0946
7
A1
876.8660
0.4097
8
B2
990.1523
13.4692
9
A2
1012.0891
0.0000
10
A1
1036.2356
0.8421
11
A2
1070.8727
0.0000
12
B1
1081.0190
0.9551
13
B2
1171.8152
1.2024
14
A1
1306.7731
0.0374
15
B2
1414.4351
5.0632
16
A1
1448.0963
2.5907
17
B2
1460.8965
6.4888
18
A2
1512.4453
0.0000
19
B1
1516.0797
10.0101
20
B2
1519.3151
2.4118
21
A1
1526.8007
4.8536
22
A1
1754.9664
3.1050
23
B2
3030.8093
50.2898
24
A1
3033.4336
11.9309
25
A2
3073.5335
0.0000
26
B1
3074.1506
55.7425
27
B2
3120.3105
3.1576
28
A1
3135.4686
8.5733
29
B2
3137.1732
22.7566
30
A1
3158.0000
70.0011
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
LIFE CAN ONLY BE UNDERSTOOD BACKWARD, BUT MUST BE LIVED FORWARD. -- KIRKEGAARD