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

Compare vibrational frequencies in CCCBDB for SO2F2 (Sulfuryl fluoride)

mPW1PW91/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 830 -439 A1 1269  
2 A1 608 -240 A1 848  
3 A1 257 -287 A1 544  
4 A1 187 -198 A1 385  
5 A2 188 -200 A2 388  
6 B1 649 -236 B1 885 B1 & B2 switched
7 B1 242 -297 B1 539 B1 & B2 switched
8 B2 943 -559 B2 1502 B1 & B2 switched
9 B2 273 -280 B2 553 B1 & B2 switched
The calculated vibrational frequencies were scaled by 0.8789

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.