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

Compare vibrational frequencies in CCCBDB for BrF5 (bromine pentafluoride)

B1B95/3-21G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 703 20 A1 683  
2 A1 616 29 A1 587  
3 A1 351 -18 A1 369  
4 B1 289 -23 B1 312 B1 & B2 swtiched
5 B2 597 62 B2 535 B1 & B2 swtiched
6 B2 209 -72 B2 281 B1 & B2 swtiched
7 E 737 93 E 644  
8 E 362 -53 E 415  
9 E 224 -13 E 237  
The calculated vibrational frequencies were scaled by 0.9549

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.