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

Compare vibrational frequencies in CCCBDB for C4N2 (2-Butynedinitrile)

DREIDING

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1   -2290 Σg 2290  
2   -2119 Σg 2119  
3   -692 Σg 692  
4   -2241 Σu 2241  
5   -1154 Σu 1154  
6   -504 Πg 504  
7   -263 Πg 263  
8   -472 Πu 472  
9   -107 Πu 107  
The calculated vibrational frequencies were scaled by 0.936

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.