return to home page

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

Compare vibrational frequencies in CCCBDB for SO2F2 (Sulfuryl fluoride)

HF/CEP-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 734 -535 A1 1269  
2 A1 524 -324 A1 848  
3 A1 318 -226 A1 544  
4 A1 226 -159 A1 385  
5 A2 221 -167 A2 388  
6 B1 725 -160 B1 885 B1 & B2 switched
7 B1 274 -265 B1 539 B1 & B2 switched
8 B2 599 -903 B2 1502 B1 & B2 switched
9 B2 298 -255 B2 553 B1 & B2 switched
The calculated vibrational frequencies were scaled by 0.9014

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.