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

Compare vibrational frequencies in CCCBDB for CH3 (Methyl radical)


Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1' 3026 22 A1' 3004  
2 A2" 477 -130 A2" 606  
3 E' 3200 39 E' 3161  
4 E' 1375 -21 E' 1396  
The calculated vibrational frequencies were scaled by 0.9975

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.