WebMO Job Summary
262117: C4H6O2 syn anti vinyl acetate, NMR - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) NMR
Method
B3LYP
Stoichiometry
C
4
H
6
O
2
Symmetry
CS
Basis
6-311+G(2d,p)
RB3LYP Energy
-306.574921572 Hartree
Dipole Moment
1.8504 Debye
Server
class (263062)
CPU time
179.1 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
9.4210086
0.31425102095
b
2.2326314
0.07447256729
c
1.8252394
0.06088343290
Partial Charges
Atom
Symbol
Charge
1
C
-0.486490
2
C
0.634885
3
O
-0.379821
4
C
0.256821
5
C
-0.361692
6
H
0.101198
7
H
0.100219
8
H
0.143189
9
O
-0.450879
10
H
0.150074
11
H
0.146249
12
H
0.146249
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
21.5322
44.3067
2
C*
173.3169
81.9086
3
O
62.6550
187.6063
4
C*
149.2306
130.1946
5
C*
97.8119
119.0983
6
H*
4.4998
3.9491
7
H*
4.9740
5.0471
8
H*
8.0006
7.3462
9
O
-99.6823
593.6469
10
H*
1.7926
7.1765
11
H*
2.1507
6.0698
12
H*
2.1507
6.0698
*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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