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

Compare vibrational frequencies in CCCBDB for SO2F2 (Sulfuryl fluoride)

HF/CEP-121G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 759 -510 A1 1269  
2 A1 563 -285 A1 848  
3 A1 331 -213 A1 544  
4 A1 239 -146 A1 385  
5 A2 228 -160 A2 388  
6 B1 742 -143 B1 885 B1 & B2 switched
7 B1 294 -245 B1 539 B1 & B2 switched
8 B2 662 -840 B2 1502 B1 & B2 switched
9 B2 318 -235 B2 553 B1 & B2 switched
The calculated vibrational frequencies were scaled by 0.9125

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.