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Compare vibrational frequencies in CCCBDB for PF5 (Phosphorus pentafluoride)

mPW1PW91/6-31G

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' 684 647   -169 A1'   816  
2 A1' 640 606   -42 A1'   648  
3 A2" 955 904   -43 A2"   947  
4 A2" 438 415   -160 A2"   575  
5 E' 941 891   -133 E'   1024  
6 E' 404 383   -150 E'   533  
7 E' 146 138   -36 E'   174  
8 E" 376 356   -164 E"   520  
The calculated vibrational frequencies were scaled by 0.9466

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.