return to home page

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

Compare vibrational frequencies in CCCBDB for ZnCH2 (Zinc methylene)

BLYP/3-21G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3018 59 A1 2959  
2 A1 1376 34 A1 1342  
3 A1 695 181 A1 514  
4 B1 759 234 B1 525  
5 B2 3106 59 B2 3047  
6 B2 614 70 B2 544  
The calculated vibrational frequencies were scaled by 0.9935

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.