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

Compare vibrational frequencies in CCCBDB for C2H (Ethynyl radical)


Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Σ 3404 105 Σ 3299  
2 Σ 2346 506 Σ 1841  
3 Π 721 350 Π 372  
The calculated vibrational frequencies were scaled by 0.959

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.