WebMO Job Summary
567446: 1. 2-methyl-2-butanol NMR (C5H12O), NMR - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N MP2/6-311+G(2d,p) NMR Geom=Connectivity
Stoichiometry
C
5
H
12
O
Symmetry
CS
Basis
6-311+G(2d,p)
RHF Energy
-271.272481568 Hartree
MP2 Energy
-272.41949560992 Hartree
Dipole Moment
1.7285 Debye
Server
chem344 (2214300)
CPU time
9902.5 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
4.4470932
0.14833906195
b
2.5760935
0.08592922975
c
2.5754287
0.08590705441
Partial Charges
Atom
Symbol
Charge
1
C
-0.454413
2
C
-0.130121
3
C
0.580932
4
C
-0.517088
5
H
0.121891
6
H
0.138289
7
H
0.111397
8
C
-0.517088
9
H
0.121891
10
H
0.111397
11
H
0.138289
12
O
-0.536256
13
H
0.252852
14
H
0.115790
15
H
0.115790
16
H
0.121320
17
H
0.112564
18
H
0.112564
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
11.6925
18.6831
2
C*
38.0817
34.6270
3
C*
74.5966
57.9610
4
C*
31.0069
45.5342
5
H*
1.3675
7.9830
6
H*
1.1262
8.9994
7
H*
0.8407
8.0948
8
C*
31.0069
45.5342
9
H*
1.3675
7.9830
10
H*
0.8407
8.0948
11
H*
1.1262
8.9994
12
O
245.9452
77.4938
13
H*
0.3713
16.3786
14
H*
1.5494
7.4067
15
H*
1.5494
7.4067
16
H*
1.0728
11.8453
17
H*
0.7414
8.4846
18
H*
0.7414
8.4846
*Denotes shift relative to TMS
TMS shielding (C)
TMS shielding (H)
1
H NMR Spectrum
13
C NMR Spectrum
Peak Width (ppm)
Quote
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