WebMO Job Summary
611640: C6H12 2-methyl-1-pentene, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
C
6
H
12
Symmetry
CS
Basis
6-31G(d)
RB3LYP Energy
-235.853287805 Hartree
ZPE
0.166050 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-235.679418 Hartree
Enthalpy
-235.678473 Hartree
Free Energy
-235.718870 Hartree
C
v
27.852 cal/mol-K
Entropy
85.021 cal/mol-K
Dipole Moment
0.4759 Debye
Server
batch (624922)
CPU time
708.9 sec
Geometry Sequence Energies
Step
Energy
0
-235.850246272
1
-235.853246292
2
-235.853286207
3
-235.853287805
4
-235.853287805
5
-235.853287805
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
7.56706
0.25240995222
b
1.76918
0.05901349259
c
1.48646
0.04958296849
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A"
85.2556
0.0000
2
A"
113.9001
0.0491
3
A'
187.9078
0.2022
4
A"
187.9874
0.2116
5
A"
247.8277
0.0189
6
A'
346.9301
0.4301
7
A'
396.2907
0.1561
8
A"
438.2738
5.1837
9
A'
503.3748
0.4724
10
A"
692.4441
0.0324
11
A"
766.4547
2.5656
12
A'
842.7075
0.3299
13
A"
897.8439
6.4677
14
A'
920.9322
1.5989
15
A"
921.9302
33.1844
16
A'
985.2126
0.5163
17
A'
1030.1286
1.1802
18
A'
1060.2525
0.0229
19
A"
1066.4120
0.2133
20
A'
1135.3463
1.4594
21
A"
1152.0903
0.1105
22
A'
1261.8200
10.2982
23
A"
1284.2400
0.0125
24
A"
1341.9474
0.2012
25
A'
1347.4126
0.7935
26
A'
1427.0344
1.5690
27
A'
1439.9743
1.3031
28
A'
1442.3018
1.1323
29
A'
1473.0884
0.2922
30
A'
1503.2363
0.6009
31
A"
1510.3765
8.2444
32
A'
1523.4465
5.3356
33
A'
1527.6530
6.4029
34
A"
1530.4564
5.5400
35
A'
1539.9291
2.2172
36
A'
1737.9318
15.7266
37
A'
2995.6163
24.6575
38
A"
3014.9742
17.2603
39
A'
3028.5264
34.4903
40
A'
3039.0454
14.1248
41
A'
3041.6449
47.4565
42
A"
3072.1636
0.4238
43
A"
3073.2206
42.2140
44
A"
3107.0210
63.9819
45
A'
3111.9177
39.3809
46
A'
3124.3497
26.0197
47
A'
3165.9132
10.1609
48
A'
3242.6999
20.4771
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
THE SECRET OF SUCCESS IN LIFE IS TO EAT WHAT YOU LIKE, AND LET THE FOOD FIGHT IT OUT INSIDE YOU. -- FROM A FORTUNE COOKIE