WebMO Job Summary

324283: (E)-1-bromo-2-chloroethene, NMR - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) NMR Geom=Connectivity
Stoichiometry C2H2BrCl
Symmetry CS
Basis 6-31G(d)
RB3LYP Energy -3109.2834434 Hartree
Dipole Moment 0.2490 Debye
Server batch (332037)
CPU time 9.8 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 51.6537521 1.72298370828
b 0.9947881 0.03318255925
c 0.9759917 0.03255557883

Partial Charges

Atom Symbol Charge
1 C -0.220560  
2 C -0.105883  
3 Br -0.073564  
4 H 0.199791  
5 Cl -0.004916  
6 H 0.205132  

Absolute NMR Shifts

Atom Symbol Isotropic Anisotropy
1 C* 124.3401 78.2272
2 C* 121.3719 84.9362
3 Br 2173.7135 1136.7085
4 H* 5.9992 5.2361
5 Cl 715.0902 458.2576
6 H* 5.9870 6.9222
*Denotes shift relative to TMS
TMS shielding (C)
TMS shielding (H)
1H NMR Spectrum
13C NMR Spectrum
Peak Width (ppm)

Quote

HERE WE GO...... SLIDING DOWN THE RAZOR BLADE OF LIFE...... TOM LEHRER