WebMO Job Summary
611590: C5H12O 3-methyl-2-butanol, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity
Stoichiometry
C
5
H
12
O
Symmetry
C1
Basis
6-311+G(2d,p)
RB3LYP Energy
-273.077304014 Hartree
ZPE
0.163799 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-272.905404 Hartree
Enthalpy
-272.904460 Hartree
Free Energy
-272.944921 Hartree
C
v
29.482 cal/mol-K
Entropy
85.158 cal/mol-K
Dipole Moment
1.5598 Debye
Server
batch (624871)
CPU time
7048.1 sec
Geometry Sequence Energies
Step
Energy
0
-273.071071276
1
-273.076641353
2
-273.077116196
3
-273.077241164
4
-273.077274519
5
-273.077286259
6
-273.077299210
7
-273.077303022
8
-273.077304014
9
-273.077304014
10
-273.077304014
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
4.37153
0.14581854491
b
2.96933
0.09904618748
c
1.92245
0.06412602948
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
78.1989
1.8295
2
A
206.9944
0.3254
3
A
223.6909
0.0646
4
A
231.8475
1.9247
5
A
258.1107
107.2140
6
A
278.2861
2.0067
7
A
359.2029
2.1594
8
A
366.3462
2.8159
9
A
412.1638
1.0041
10
A
458.0489
8.9710
11
A
524.0146
2.9337
12
A
782.9793
1.6462
13
A
883.9734
10.6452
14
A
933.8177
9.0066
15
A
939.4494
12.7068
16
A
966.0481
2.0154
17
A
993.8954
3.6692
18
A
1058.9261
19.3806
19
A
1091.2111
69.1369
20
A
1142.4261
6.4242
21
A
1176.7950
12.7392
22
A
1191.0816
3.4015
23
A
1268.1265
26.7816
24
A
1336.9034
9.5978
25
A
1346.3583
4.6785
26
A
1367.9026
4.5455
27
A
1401.2851
2.5870
28
A
1409.4406
3.4549
29
A
1409.9434
16.7024
30
A
1426.7726
7.1629
31
A
1489.5714
4.7121
32
A
1490.0078
3.3770
33
A
1495.8958
3.5929
34
A
1500.0759
12.7387
35
A
1507.2878
3.7424
36
A
1518.7565
8.4327
37
A
2947.7688
37.6834
38
A
3001.3983
10.6011
39
A
3015.3173
20.1427
40
A
3019.6297
45.5304
41
A
3022.0197
29.5200
42
A
3069.9659
9.8274
43
A
3075.1511
11.3096
44
A
3078.8152
86.5966
45
A
3092.1621
35.7893
46
A
3103.2431
25.1613
47
A
3117.2242
15.7583
48
A
3830.8413
20.9411
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
THERE IS MORE TO LIFE THAN INCREASING ITS SPEED. -- GANDHI