WebMO Job Summary
611671: C6H12 cis 3-methyl-2-pentene Cs, 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
-235.852330825 Hartree
Dipole Moment
0.2376 Debye
Server
batch (624952)
CPU time
82.2 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
5.6658277
0.18899166903
b
1.9584002
0.06532519907
c
1.7937468
0.05983295284
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
23.5203
32.0657
2
C*
28.9105
14.2039
3
C*
23.5203
32.0657
4
H*
1.0430
8.4991
5
H*
0.8845
6.9256
6
H*
1.0768
8.5826
7
C*
130.9207
127.2594
8
C*
117.1300
132.8317
9
C*
14.5370
16.9976
10
H*
1.4408
8.6328
11
H*
1.4408
8.6328
12
H*
1.8640
4.2963
13
H*
5.3930
4.1996
14
H*
5.4113
4.8147
15
H*
2.7415
6.7182
16
H*
1.0430
8.4991
17
H*
1.0768
8.5826
18
H*
0.8845
6.9256
*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
One man practicing sportsmanship is far better than 50 preaching it. -- Knute K. Rockne