return to home page

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

Compare vibrational frequencies in CCCBDB for CF3Cl (Methane, chlorotrifluoro-)

MP2/CEP-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 985 -120 A1 1105  
2 A1 651 -130 A1 781  
3 A1 416 -60 A1 476  
4 E 1032 -180 E 1212  
5 E 467 -96 E 563  
6 E 299 -51 E 350  
The calculated vibrational frequencies were scaled by 0.9663

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.