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

Compare vibrational frequencies in CCCBDB for C2H2O2 (Ethanedial)

PBEPBE/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 2800 -43 Ag 2843  
2 Ag 1587 -158 Ag 1745  
3 Ag 1279 -59 Ag 1338  
4 Ag 895 -170 Ag 1065  
5 Ag 470 -81 Ag 551  
6 Au 664 -137 Au 801  
7 Au 116 -11 Au 127  
8 Bg 872 -176 Bg 1048  
9 Bu 2800 -35 Bu 2835  
10 Bu 1578 -154 Bu 1732  
11 Bu 1237 -75 Bu 1312  
12 Bu 276 -63 Bu 339  
The calculated vibrational frequencies were scaled by 0.9136

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.