return to home page

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

Compare vibrational frequencies in CCCBDB for OClO (Chlorine dioxide)

CCSD/6-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3069 2124 A1 946  
2 A1 2259 1811 A1 448  
3 B2 2889 1778 B2 1110  
The calculated vibrational frequencies were scaled by 0.9443

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.