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

Compare vibrational frequencies in CCCBDB for F3PO (Phosphoryl fluoride)


Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 1024 -393 A1 1417  
2 A1 694 -179 A1 873  
3 A1 372 -100 A1 472  
4 E 835 -156 E 991  
5 E 348 -134 E 482  
6 E 250 -86 E 336  
The calculated vibrational frequencies were scaled by 0.8999

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.