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

Compare vibrational frequencies in CCCBDB for SO2F2 (Sulfuryl fluoride)

MP2/LANL2DZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 1008 -261 A1 1269  
2 A1 567 -281 A1 848  
3 A1 348 -196 A1 544  
4 A1 223 -162 A1 385  
5 A2 226 -162 A2 388  
6 B1 587 -298 B1 885 B1 & B2 switched
7 B1 314 -225 B1 539 B1 & B2 switched
8 B2 1154 -348 B2 1502 B1 & B2 switched
9 B2 336 -217 B2 553 B1 & B2 switched
The calculated vibrational frequencies were scaled by 0.9631

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.