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

Compare vibrational frequencies in CCCBDB for BrF5 (bromine pentafluoride)

MP2=FULL/3-21G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 694 11 A1 683  
2 A1 610 23 A1 587  
3 A1 381 12 A1 369  
4 B1 309 -3 B1 312 B1 & B2 swtiched
5 B2 598 63 B2 535 B1 & B2 swtiched
6 B2 229 -52 B2 281 B1 & B2 swtiched
7 E 734 90 E 644  
8 E 388 -27 E 415  
9 E 242 5 E 237  
The calculated vibrational frequencies were scaled by 0.948

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.