return to home page

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

Compare vibrational frequencies in CCCBDB for F3- (trifluoride anion)

MP2/SDD

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Σg 361 -100 Σg 461  
2 Σu 720 170 Σu 550 mode was 3 in reference
3 Πu 232        
The calculated vibrational frequencies were scaled by 0.9653

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.