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

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

B3PW91/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2745 -291 A1 3036  
2 A1 979 -138 A1 1117 combined mode 2 and mode 5 has intensity of 626.8 +- 6.6
3 A1 560 -140 A1 700  
4 E 1277 -95 E 1372  
5 E 1061 -91 E 1152  
6 E 391 -116 E 507  
The calculated vibrational frequencies were scaled by 0.885

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.