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Compare vibrational frequencies in CCCBDB for BrF5 (bromine pentafluoride)

B3LYP/3-21G

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 591 571   -112 A1   683  
2 A1 517 499   -88 A1   587  
3 A1 289 279   -90 A1   369  
4 B1 243 234   -78 B1   312 B1 & B2 swtiched
5 B2 497 479   -56 B2   535 B1 & B2 swtiched
6 B2 158 153    B2     B1 & B2 swtiched estimated 281
7 E 624 602   -42 E   644  
8 E 310 299   -116 E   415  
9 E 177 171   -66 E   237  
The calculated vibrational frequencies were scaled by 0.9649

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.