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

Compare vibrational frequencies in CCCBDB for C2H2O2 (Ethanedial)

B3LYP/3-21G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 2860 17 Ag 2843  
2 Ag 1662 -83 Ag 1745  
3 Ag 1341 3 Ag 1338  
4 Ag 976 -89 Ag 1065  
5 Ag 526 -25 Ag 551  
6 Au 837 36 Au 801  
7 Au 198 71 Au 127  
8 Bg 1073 25 Bg 1048  
9 Bu 2859 24 Bu 2835  
10 Bu 1655 -77 Bu 1732  
11 Bu 1302 -10 Bu 1312  
12 Bu 304 -35 Bu 339  
The calculated vibrational frequencies were scaled by 0.962

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.