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

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

HF/CEP-121G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Σg 2390 100 Σg 2290  
2 Σg 2197 78 Σg 2119  
3 Σg 566 -126 Σg 692  
4 Σu 2332 91 Σu 2241  
5 Σu 1079 -75 Σu 1154  
6 Πg 671 167 Πg 504  
7 Πg 317 54 Πg 263  
8 Πu 513 41 Πu 472  
9 Πu 130 23 Πu 107  
The calculated vibrational frequencies were scaled by 0.9034

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.