WebMO Job Summary
262095: C4H8 cis-2-butene C2v (EtOH), Optimize + Vib Freq - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=ethanol)
Method
B3LYP
Stoichiometry
C
4
H
8
Symmetry
C2V
Basis
6-311+G(2d,p)
RB3LYP Energy
-157.277793834 Hartree
ZPE
0.107285 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-157.164979 Hartree
Enthalpy
-157.164035 Hartree
Free Energy
-157.197719 Hartree
C
v
18.268 cal/mol-K
Entropy
70.893 cal/mol-K
Dipole Moment
0.3322 Debye
Server
class (263040)
CPU time
393.7 sec
Geometry Sequence Energies
Step
Energy (au)
0
-157.277793834
1
-157.277793834
2
-157.277793834
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
16.38172
0.54643536096
b
5.06822
0.16905762186
c
4.06348
0.13554310296
Partial Charges
Atom
Symbol
Charge
1
C
-0.465838
2
C
0.012380
3
C
0.012380
4
C
-0.465838
5
H
0.126921
6
H
0.126921
7
H
0.111373
8
H
0.088244
9
H
0.088244
10
H
0.126921
11
H
0.111373
12
H
0.126921
Vibrational Modes
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Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
B1
126.0975
1.6855
2
A2
135.1379
0.0000
3
A1
288.2841
0.0202
4
A2
401.1232
0.0000
5
B2
572.4023
9.2375
6
B1
691.1461
69.8611
7
A1
864.3207
0.7476
8
B2
970.5362
34.5865
9
A2
1004.9642
0.0000
10
A1
1023.8318
1.3022
11
A2
1063.5908
0.0000
12
B1
1064.1523
5.3653
13
B2
1157.3499
0.6527
14
A1
1288.2549
0.0728
15
B2
1391.6988
1.9045
16
A1
1412.8363
5.7307
17
B2
1437.1042
16.8758
18
B1
1472.7462
23.3826
19
A2
1473.0652
0.0000
20
B2
1479.7571
8.2441
21
A1
1485.7003
8.8368
22
A1
1714.8942
11.3006
23
B2
3012.7113
65.3102
24
A1
3015.1040
18.4194
25
B1
3049.3368
59.4686
26
A2
3049.3705
0.0000
27
B2
3094.0130
3.8452
28
A1
3108.8043
17.0952
29
B2
3112.0068
27.4663
30
A1
3132.1248
82.8398
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
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