return to home page

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

Compare vibrational frequencies in CCCBDB for CHF3 (Methane, trifluoro-)


Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1   -3036 A1 3036  
2   -1117 A1 1117 combined mode 2 and mode 5 has intensity of 626.8 +- 6.6
3   -700 A1 700  
4   -1372 E 1372  
5   -1152 E 1152  
6   -507 E 507  
The calculated vibrational frequencies were scaled by 0.936

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.