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

Compare vibrational frequencies in CCCBDB for C2N2 (Cyanogen)


Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Σg 2034 -296 Σg 2330  
2 Σg 768 -78 Σg 846  
3 Σu 1797 -361 Σu 2158  
4 Πg 483 -20 Πg 503  
5 Πu 211 -23 Πu 234  
The calculated vibrational frequencies were scaled by 0.976

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.