WebMO Job Summary
265107: C4H6O2 Cs 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 Geom=Connectivity
Stoichiometry
C
4
H
6
O
2
Symmetry
CS
Basis
6-311+G(2d,p)
RB3LYP Energy
-306.574920611 Hartree
Dipole Moment
1.8502 Debye
Server
batch (272976)
CPU time
159.7 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
9.4211509
0.31425576757
b
2.2327490
0.07447649000
c
1.8253212
0.06088616145
Partial Charges
Atom
Symbol
Charge
1
C
-0.486539
2
C
0.634833
3
O
-0.379670
4
C
0.256902
5
C
-0.361909
6
H
0.101228
7
H
0.100240
8
H
0.143211
9
O
-0.450829
10
H
0.150059
11
H
0.146237
12
H
0.146237
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
21.5132
44.4230
2
C*
173.2663
81.8931
3
O
62.5841
187.5080
4
C*
149.2612
130.2637
5
C*
97.8564
119.0939
6
H*
4.5095
3.9569
7
H*
4.9864
5.0499
8
H*
8.0075
7.3399
9
O
-99.7104
593.5335
10
H*
1.7909
7.1765
11
H*
2.1496
6.0759
12
H*
2.1496
6.0759
*Denotes shift relative to TMS
TMS shielding (C)
TMS shielding (H)
1
H NMR Spectrum
13
C NMR Spectrum
Peak Width (ppm)
Quote
IN THE LONG RUN, DIGGING FOR TRUTH HAS ALWAYS PROVED NOT ONLY MORE INTERESTING BUT MORE PROFITABLE THAN DIGGING FOR GOLD. -- GEORGE R. HARRISON