WebMO Job Summary

324297: Bromoethene, NMR - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) NMR Geom=Connectivity
Stoichiometry C2H3Br
Symmetry CS
Basis 6-31G(d)
RB3LYP Energy -2649.6900395 Hartree
Dipole Moment 1.4718 Debye
Server batch (332051)
CPU time 7 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 52.5994961 1.75453033245
b 4.2057507 0.14028874269
c 3.8943651 0.12990203710

Partial Charges

Atom Symbol Charge
1 C -0.104819  
2 C -0.299449  
3 H 0.160098  
4 H 0.169094  
5 Br -0.103411  
6 H 0.178487  

Absolute NMR Shifts

Atom Symbol Isotropic Anisotropy
1 C* 125.7229 99.7860
2 C* 117.7875 119.2986
3 H* 5.5891 6.1832
4 H* 5.5929 8.6220
5 Br 2169.3615 1154.6565
6 H* 6.1637 4.3272
*Denotes shift relative to TMS
TMS shielding (C)
TMS shielding (H)
1H NMR Spectrum
13C NMR Spectrum
Peak Width (ppm)

Quote

ERROR IS A HARDY PLANT... IT FLOURISHETH IN EVERY SOIL. MARTIN FARQUHAR TUPPER