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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 2869 26 Ag 2843  
2 Ag 1667 -78 Ag 1745  
3 Ag 1345 7 Ag 1338  
4 Ag 979 -86 Ag 1065  
5 Ag 528 -23 Ag 551  
6 Au 839 38 Au 801  
7 Au 198 71 Au 127  
8 Bg 1076 28 Bg 1048  
9 Bu 2868 33 Bu 2835  
10 Bu 1660 -72 Bu 1732  
11 Bu 1306 -6 Bu 1312  
12 Bu 305 -34 Bu 339  
The calculated vibrational frequencies were scaled by 0.9649

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.