WebMO Job Summary
611589: C5H12O 3-methyl-2-butanol, Optimize + Vib Freq - Gaussian
Raw Output
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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
-273.077304032 Hartree
ZPE
0.163798 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-272.905404 Hartree
Enthalpy
-272.904460 Hartree
Free Energy
-272.944923 Hartree
C
v
29.483 cal/mol-K
Entropy
85.162 cal/mol-K
Dipole Moment
1.5595 Debye
Server
batch (624870)
CPU time
6716.8 sec
Geometry Sequence Energies
Step
Energy
0
-273.076143654
1
-273.077056741
2
-273.077252966
3
-273.077292554
4
-273.077302879
5
-273.077303609
6
-273.077303804
7
-273.077303967
8
-273.077304032
9
-273.077304032
10
-273.077304032
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
4.37145
0.14581587640
b
2.96928
0.09904451966
c
1.92240
0.06412436166
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
78.1439
1.8353
2
A
206.9346
0.3246
3
A
223.5825
0.0633
4
A
231.7769
1.9096
5
A
258.0820
107.2581
6
A
278.2587
2.0061
7
A
359.2007
2.1567
8
A
366.3252
2.8109
9
A
412.1513
1.0033
10
A
458.0259
8.9676
11
A
523.9892
2.9309
12
A
782.9368
1.6500
13
A
883.9522
10.5920
14
A
933.7863
8.9805
15
A
939.4418
12.7015
16
A
966.0020
2.0192
17
A
993.8648
3.6670
18
A
1058.8929
19.3131
19
A
1091.2217
69.2327
20
A
1142.4634
6.4805
21
A
1176.7602
12.7668
22
A
1191.0448
3.3952
23
A
1268.1249
26.7795
24
A
1336.8578
9.5837
25
A
1346.3191
4.7015
26
A
1367.9075
4.5573
27
A
1401.2482
2.5754
28
A
1409.4047
3.4675
29
A
1409.8526
16.6996
30
A
1426.7358
7.1585
31
A
1489.5646
4.7167
32
A
1489.9981
3.3648
33
A
1495.8752
3.5851
34
A
1500.0532
12.7558
35
A
1507.2850
3.7375
36
A
1518.7461
8.4343
37
A
2947.8221
37.7160
38
A
3001.5120
10.5465
39
A
3015.3545
20.1363
40
A
3019.6825
45.5962
41
A
3022.0649
29.5283
42
A
3070.0590
9.7535
43
A
3075.2275
11.2607
44
A
3078.8842
86.6816
45
A
3092.2510
35.8051
46
A
3103.3718
25.1447
47
A
3117.2426
15.7613
48
A
3830.8024
20.9606
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
GETTING A SIMPLE ANSWER FROM A PROFESSOR IS LIKE GETTING A THIMBLE OF WATER FROM A FIRE HYDRANT. -- PROF. LEN SHAPIRO, NDSU