return to home page

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

Compare vibrational frequencies in CCCBDB for SO2 (Sulfur dioxide)

B3PW91/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 933 -219 A1 1151  
2 A1 415 -103 A1 518  
3 B2 1081 -281 B2 1362  
The calculated vibrational frequencies were scaled by 0.9612

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.