WebMO Job Summary

262117: C4H6O2 syn anti vinyl acetate, NMR - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) NMR
Method B3LYP
Stoichiometry C4H6O2
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)
1H NMR Spectrum
13C NMR Spectrum
Peak Width (ppm)
Simulate proton splitting
NMR Field MHz
Proton-proton coupling Hz

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