WebMO Job Summary

265107: C4H6O2 Cs vinyl acetate, NMR - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) NMR Geom=Connectivity
Stoichiometry C4H6O2
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)
1H NMR Spectrum
13C NMR Spectrum
Peak Width (ppm)

Quote

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