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Compare vibrational frequencies in CCCBDB for PF5 (Phosphorus pentafluoride)

B3PW91/3-21G

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' 756 727   -89 A1'   816  
2 A1' 709 681   33 A1'   648  
3 A2" 1042 1001   54 A2"   947  
4 A2" 474 455   -120 A2"   575  
5 E' 1053 1012   -12 E'   1024  
6 E' 439 422   -111 E'   533  
7 E' 161 155   -19 E'   174  
8 E" 407 391   -129 E"   520  
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.