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

Compare vibrational frequencies in CCCBDB for C2H2O2 (Ethanedial)

QCISD/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 2885 42 Ag 2843  
2 Ag 1617 -128 Ag 1745  
3 Ag 1344 6 Ag 1338  
4 Ag 977 -88 Ag 1065  
5 Ag 523 -28 Ag 551  
6 Au 825 24 Au 801  
7 Au 190 63 Au 127  
8 Bg 1045 -3 Bg 1048  
9 Bu 2884 49 Bu 2835  
10 Bu 1590 -142 Bu 1732  
11 Bu 1318 6 Bu 1312  
12 Bu 304 -35 Bu 339  
The calculated vibrational frequencies were scaled by 0.9692

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.