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

Compare vibrational frequencies in CCCBDB for PF5 (Phosphorus pentafluoride)

B3LYP/CEP-121G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1' 592 -224 A1' 816  
2 A1' 552 -96 A1' 648  
3 A2" 832 -115 A2" 947  
4 A2" 409 -166 A2" 575  
5 E' 810 -214 E' 1024  
6 E' 374 -159 E' 533  
7 E' 114 -60 E' 174  
8 E" 356 -164 E" 520  
The calculated vibrational frequencies were scaled by 0.9745

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.