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

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

HF/SDD

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Σg 2412 122 Σg 2290  
2 Σg 2161 42 Σg 2119  
3 Σg 576 -116 Σg 692  
4 Σu 2307 66 Σu 2241  
5 Σu 1109 -45 Σu 1154  
6 Πg 635 131 Πg 504  
7 Πg 300 37 Πg 263  
8 Πu 538 66 Πu 472  
9 Πu 122 15 Πu 107  
The calculated vibrational frequencies were scaled by 0.9004

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.