WebMO Job Summary
391021: C4H10 gauche-butane, 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
Method
B3LYP
Stoichiometry
C
4
H
10
Symmetry
C2
Basis
6-311+G(2d,p)
RB3LYP Energy
-158.507664953 Hartree
ZPE
0.131441 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-158.370475 Hartree
Enthalpy
-158.369531 Hartree
Free Energy
-158.403639 Hartree
C
v
19.631 cal/mol-K
Entropy
71.786 cal/mol-K
Dipole Moment
0.1036 Debye
Server
class (392599)
CPU time
734.6 sec
Geometry Sequence Energies
Step
Energy (au)
0
-158.507154776
1
-158.507567669
2
-158.507652721
3
-158.507663667
4
-158.507664953
5
-158.507664953
6
-158.507664953
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
13.38011
0.44631242858
b
4.68498
0.15627411147
c
4.01507
0.13392831917
Partial Charges
Atom
Symbol
Charge
1
C
-0.411316
2
C
-0.109872
3
C
-0.109872
4
C
-0.411316
5
H
0.112410
6
H
0.110066
7
H
0.108926
8
H
0.093310
9
H
0.096477
10
H
0.096477
11
H
0.093310
12
H
0.112410
13
H
0.110066
14
H
0.108926
Vibrational Modes
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Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A
113.5618
0.0046
2
B
214.3725
0.0303
3
A
249.1015
0.0104
4
A
322.4321
0.0256
5
B
434.2518
0.2928
6
B
753.3482
3.4248
7
A
792.1719
1.4751
8
A
832.4404
0.1134
9
B
959.8690
2.3880
10
B
973.8085
1.6080
11
A
992.7444
0.3451
12
A
1080.7589
0.1597
13
B
1155.4641
1.9642
14
A
1196.4296
0.0751
15
B
1291.8335
0.3439
16
A
1315.5831
0.2559
17
A
1377.0694
0.7450
18
B
1378.9509
2.3701
19
B
1414.3077
6.8273
20
A
1415.8634
3.6536
21
B
1487.1251
0.3497
22
A
1488.2216
0.0061
23
B
1499.0296
8.6889
24
A
1505.7447
6.6209
25
B
1507.3868
12.9873
26
A
1510.3601
0.7603
27
A
3000.8754
14.1813
28
B
3002.8959
28.9429
29
B
3018.3089
24.7686
30
A
3020.7627
34.2634
31
A
3033.0478
27.1181
32
B
3034.9185
32.5012
33
A
3075.8551
1.9870
34
B
3077.0891
90.9194
35
B
3081.4481
54.6911
36
A
3088.5628
42.8368
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
When I told the people of Northern Ireland that I was an atheist, a woman in the audience stood up and said, "Yes, but is it the God of the Catholics or the God of the Protestants in whom you don't believe?" -- Quentin Crisp