return to home page

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

Compare vibrational frequencies in CCCBDB for SO2Cl2 (Sulfuryl chloride)

B3LYP/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 835 -370 A1 1205  
2 A1 386 -191 A1 577  
3 A1 235 -173 A1 408  
4 A1 105 -113 A1 218  
5 A2 152 -130 A2 282  
6 B1 396 -190 B1 586  
7 B1 206 -182 B1 388  
8 B2 927 -507 B2 1434  
9 B2 204 -158 B2 362  
The calculated vibrational frequencies were scaled by 0.8924

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.