return to home page

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

Compare vibrational frequencies in CCCBDB for ClF3 (Chlorine trifluoride)

MP2/LANL2DZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 591 -161 A1 752  
2 A1 226 -303 A1 529  
3 A1 73 -255 A1 328  
4 B1 180 -148 B1 328  
5 B2 606 -96 B2 702  
6 B2 228 -214 B2 442  
The calculated vibrational frequencies were scaled by 0.9631

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.