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Compare vibrational frequencies in CCCBDB for BrF5 (bromine pentafluoride)

B3LYP/LANL2DZ

18 11 26 13 55
Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency Scaled
Frequency
Harm.
diff
Fund.
diff
Symmetry Harmonic
Frequency
Fundamental
Frequency
Comment
1 A1 549 527   -156 A1   683  
2 A1 494 475   -112 A1   587  
3 A1 262 252   -117 A1   369  
4 B1 232 223   -89 B1   312 B1 & B2 swtiched
5 B2 478 459   -76 B2   535 B1 & B2 swtiched
6 B2 161 155    B2     B1 & B2 swtiched estimated 281
7 E 603 580   -64 E   644  
8 E 293 282   -133 E   415  
9 E 172 165   -72 E   237  
The calculated vibrational frequencies were scaled by 0.9612

See section Calculated; Vibrations; Scale Factors; Set scaling factors to change the scale factors used here.
See section Calculated; Vibrations; Scale Factors; Calculate a scale factor to determine the least squares best scaling factor.
See section Calculated; Vibrations; Scale Factors; Scale factor uncertainty for information on where the above scaling factor is from.