WebMO Job Summary
99359: C5H5N E-1-cyano-1,3-butadiene, 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
Method
B3LYP
Stoichiometry
C
5
H
5
N
Symmetry
CS
Basis
6-311+G(2d,p)
RB3LYP Energy
-248.316632091 Hartree
Dipole Moment
4.8144 Debye
Server
class (100115)
CPU time
91.9 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
26.9721559
0.89969427783
b
1.4435608
0.04815200521
c
1.3702258
0.04570581292
Partial Charges
Atom
Symbol
Charge
1
C
-0.312920
2
C
0.075472
3
C
0.095720
4
C
0.130906
5
C
-0.262122
6
N
-0.236930
7
H
0.112653
8
H
0.100446
9
H
0.084802
10
H
0.102443
11
H
0.109529
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
131.5711
160.0576
2
C*
142.9682
162.5958
3
C*
157.6291
174.1439
4
C*
105.5570
111.7171
5
C*
121.5012
341.6370
6
N
-49.0657
413.5357
7
H*
5.4005
4.4475
8
H*
7.2014
6.9318
9
H*
6.7295
5.6096
10
H*
5.8007
4.9499
11
H*
5.6816
4.2840
*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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