WebMO Job Summary
611670: C6H12 trans 3-methyl-2-pentene Cs, NMR - Gaussian
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Calculated Quantities
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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
-235.854765381 Hartree
Dipole Moment
0.1016 Debye
Server
batch (624951)
CPU time
80.8 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
6.9930853
0.23326421707
b
1.7042403
0.05684733737
c
1.4991189
0.05000522395
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
23.6369
31.7049
2
C*
36.1399
15.8840
3
C*
23.6369
31.7049
4
H*
1.0822
8.2879
5
H*
0.9013
6.5644
6
H*
1.0439
8.5746
7
C*
132.0360
117.1688
8
C*
118.0034
123.2046
9
C*
19.4373
28.3029
10
H*
1.6282
8.0418
11
H*
1.6282
8.0418
12
H*
1.4625
5.4395
13
H*
5.5136
5.6772
14
H*
5.4422
5.9265
15
H*
2.3145
5.1967
16
H*
1.0822
8.2879
17
H*
1.0439
8.5746
18
H*
0.9013
6.5644
*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
IF YOU DON'T HAVE THE LAW - ARGUE THE FACTS. IF YOU DON'T HAVE THE FACTS - ARGUE THE LAW. IF YOU DON'T HAVE EITHER - POUND THE TABLE.