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

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

BLYP/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 926 -179 A1 1105  
2 A1 624 -157 A1 781  
3 A1 350 -126 A1 476  
4 E 1188 -24 E 1212  
5 E 429 -134 E 563  
6 E 248 -102 E 350  
The calculated vibrational frequencies were scaled by 0.9252

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.