WebMO Job Summary
611668: C6H12 2-methyl-2-pentene, 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
C1
Basis
6-31G(d)
RB3LYP Energy
-235.856909816 Hartree
Dipole Moment
0.2253 Debye
Server
batch (624949)
CPU time
125.8 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
6.4775763
0.21606868776
b
1.8470490
0.06161092285
c
1.5879792
0.05296928450
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
26.4281
39.9087
2
C*
125.2940
144.4015
3
C*
17.4713
23.3661
4
H*
1.9650
5.7081
5
H*
1.3296
7.6119
6
H*
1.3116
8.0350
7
C*
123.1983
106.6976
8
C*
24.4761
11.7569
9
C*
16.3298
22.2727
10
H*
1.0761
9.4640
11
H*
0.9989
7.8098
12
H*
0.8484
7.2388
13
H*
2.1926
5.7578
14
H*
1.9054
8.0713
15
H*
5.3419
6.0242
16
H*
1.5027
6.3440
17
H*
1.6565
7.2024
18
H*
1.6543
6.9928
*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
QED = W**5 (WHICH WAS WHAT WE WANTED)