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

Compare vibrational frequencies in CCCBDB for SO2F2 (Sulfuryl fluoride)

mPW1PW91/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 1023 -246 A1 1269  
2 A1 721 -127 A1 848  
3 A1 395 -149 A1 544  
4 A1 260 -125 A1 385  
5 A2 267 -121 A2 388  
6 B1 800 -85 B1 885 B1 & B2 switched
7 B1 359 -180 B1 539 B1 & B2 switched
8 B2 1178 -324 B2 1502 B1 & B2 switched
9 B2 384 -169 B2 553 B1 & B2 switched
The calculated vibrational frequencies were scaled by 0.9546

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.