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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 2405 115 Σg 2290  
2 Σg 2156 37 Σg 2119  
3 Σg 571 -121 Σg 692  
4 Σu 2297 56 Σu 2241  
5 Σu 1097 -57 Σu 1154  
6 Πg 566 62 Πg 504  
7 Πg 267 4 Πg 263  
8 Πu 526 54 Πu 472  
9 Πu 127 20 Πu 107  
The calculated vibrational frequencies were scaled by 0.9125

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.