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

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


Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 970 -135 A1 1105  
2 A1 670 -111 A1 781  
3 A1 353 -123 A1 476  
4 E 1228 16 E 1212  
5 E 496 -67 E 563  
6 E 280 -70 E 350  
The calculated vibrational frequencies were scaled by 0.9945

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.