WebMO Job Summary
611667: C6H12 2-methyl-1-pentene, NMR - Gaussian
Raw Output
Save Notes
Calculated Quantities
Expand all
Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) NMR Geom=Connectivity
Stoichiometry
C
6
H
12
Symmetry
CS
Basis
6-31G(d)
RB3LYP Energy
-235.853287805 Hartree
Dipole Moment
0.4759 Debye
Server
batch (624948)
CPU time
83.3 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
7.5670592
0.25240992554
b
1.7691766
0.05901337918
c
1.4864588
0.04958292847
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
25.2918
38.6856
2
C*
138.5438
164.5623
3
C*
104.3071
112.1325
4
H*
4.6382
6.5523
5
H*
4.7373
5.2776
6
C*
38.1670
38.7334
7
C*
21.8872
9.1020
8
C*
15.7531
23.0633
9
H*
1.1733
9.6201
10
H*
0.9262
7.9343
11
H*
0.9262
7.9343
12
H*
1.6432
6.6842
13
H*
1.6432
6.6842
14
H*
1.9374
4.7630
15
H*
1.9374
4.7630
16
H*
1.6642
6.6819
17
H*
1.6841
6.9829
18
H*
1.6642
6.6819
*Denotes shift relative to TMS
TMS shielding (C)
TMS shielding (H)
1
H NMR Spectrum
13
C NMR Spectrum
Peak Width (ppm)
Simulate proton splitting
NMR Field
MHz
Proton-proton coupling
Hz
Quote
MORNING PEOPLE ARE USUALLY ADMIRED AS EARLY BIRDS. RECALL BEN FRANKLIN'S APHORISM THAT THE EARLY BIRD GETS THE WORM. I IDENTIFY WITH THE WORM. -- CRAIG JAGGER, MINNEAPOLIS, KS.