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Compare vibrational frequencies in CCCBDB for C2H2O2 (Ethanedial)

PBEPBE/3-21G*

18 11 26 13 55
Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency Scaled
Frequency
Harm.
diff
Fund.
diff
Symmetry Harmonic
Frequency
Fundamental
Frequency
Comment
1 Ag 2861 2728   -115 Ag   2843  
2 Ag 1659 1582   -163 Ag   1745  
3 Ag 1350 1287   -51 Ag   1338  
4 Ag 982 936   -129 Ag   1065  
5 Ag 527 502   -49 Ag   551  
6 Au 833 794   -7 Au   801  
7 Au 195 186   59 Au   127  
8 Bg 1076 1026   -22 Bg   1048  
9 Bu 2858 2725   -110 Bu   2835  
10 Bu 1658 1581   -151 Bu   1732  
11 Bu 1305 1244   -68 Bu   1312  
12 Bu 297 283   -56 Bu   339  
The calculated vibrational frequencies were scaled by 0.9535

See section Calculated; Vibrations; Scale Factors; Set scaling factors to change the scale factors used here.
See section Calculated; Vibrations; Scale Factors; Calculate a scale factor to determine the least squares best scaling factor.
See section Calculated; Vibrations; Scale Factors; Scale factor uncertainty for information on where the above scaling factor is from.