WebMO Job Summary
200425: Benzene, NMR - Gaussian
Raw Output
Save Notes
Calculated Quantities
Expand all
Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) NMR Geom=Connectivity
Stoichiometry
C
6
H
6
Symmetry
D6H
Basis
6-311+G(2d,p)
RB3LYP Energy
-232.317433474 Hartree
Dipole Moment
0.0000 Debye
Server
batch (202814)
CPU time
153.7 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
5.7253265
0.19097633537
b
5.7253265
0.19097633537
c
2.8626632
0.09548816602
Partial Charges
Atom
Symbol
Charge
1
C
-0.082998
2
C
-0.082998
3
C
-0.082998
4
C
-0.082998
5
C
-0.082998
6
C
-0.082998
7
H
0.082998
8
H
0.082998
9
H
0.082998
10
H
0.082998
11
H
0.082998
12
H
0.082998
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
133.6508
186.2899
2
C*
133.4686
186.1743
3
C*
133.4686
186.1743
4
C*
133.6508
186.2899
5
C*
133.4686
186.1743
6
C*
133.4686
186.1743
7
H*
7.6355
5.3890
8
H*
7.6355
5.3890
9
H*
7.6575
5.3957
10
H*
7.6355
5.3890
11
H*
7.6355
5.3890
12
H*
7.6575
5.3957
*Denotes shift relative to TMS
TMS shielding (C)
TMS shielding (H)
1
H NMR Spectrum
13
C NMR Spectrum
Peak Width (ppm)
Quote
EDUCATION IS NOT TRAINING BUT RATHER THE PROCESS THAT EQUIPS YOU TO ENTERTAIN YOURSELF, A FRIEND, OR AN IDEA. -- WALLACE STERLING