return to home page

IV.C.1. (XIII.D.1.)

Compare vibrational frequencies in CCCBDB for ZnCH3 (Zinc monomethyl)

B3PW91/3-21G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2925        
2 A1 1266 202 A1 1064  
3 A1 626 181 A1 445  
4 E 2993        
5 E 1420        
6 E 635 320 E 315 Tentative
The calculated vibrational frequencies were scaled by 0.9594

See section XIII.C.3 List or set vibrational scaling factors to change the scale factors used here.
See section III.B.3.c Calculate a vibrational scaling factor for a set of molecules to determine the least squares best scaling factor.
See section III.B.3.b List of vibrational scaling factors and their uncertainties for information on where the above scaling factor is from.