WebMO Job Summary
672892: C5H10 UW Bootcamp 2-methyl-1-butene, NMR - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) NMR Geom=Connectivity
Stoichiometry
C
5
H
10
Symmetry
CS
Basis
6-311+G(2d,p)
RB3LYP Energy
-196.60307013 Hartree
Dipole Moment
0.6132 Debye
Server
batch (686229)
CPU time
253.3 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
8.6126492
0.28728705377
b
3.5236052
0.11753481804
c
2.6211384
0.08743176588
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
27.0873
45.0871
2
C*
158.5455
193.8692
3
C*
33.9039
30.2509
4
C*
12.0167
15.3026
5
H*
1.0913
9.3970
6
H*
1.0885
8.0009
7
H*
1.0885
8.0009
8
H*
2.0756
6.3440
9
H*
2.0756
6.3440
10
C*
110.3015
122.3589
11
H*
4.7881
6.2316
12
H*
4.9607
4.7484
13
H*
1.9171
6.5381
14
H*
1.7894
6.9771
15
H*
1.7894
6.9771
*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
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