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

Compare vibrational frequencies in CCCBDB for SO2F2 (Sulfuryl fluoride)

B3LYP/SDD

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 875 -394 A1 1269  
2 A1 590 -258 A1 848  
3 A1 340 -204 A1 544  
4 A1 222 -163 A1 385  
5 A2 225 -163 A2 388  
6 B1 623 -262 B1 885 B1 & B2 switched
7 B1 310 -229 B1 539 B1 & B2 switched
8 B2 995 -507 B2 1502 B1 & B2 switched
9 B2 329 -224 B2 553 B1 & B2 switched
The calculated vibrational frequencies were scaled by 0.9613

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.