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Compare vibrational frequencies in CCCBDB for C2H2O2 (Ethanedial)

B3PW91/3-21G*

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 2982 2861   18 Ag   2843  
2 Ag 1736 1666   -79 Ag   1745  
3 Ag 1391 1335   -3 Ag   1338  
4 Ag 1024 982   -83 Ag   1065  
5 Ag 550 527   -24 Ag   551  
6 Au 868 833   32 Au   801  
7 Au 203 194   67 Au   127  
8 Bg 1118 1073   25 Bg   1048  
9 Bu 2982 2861   26 Bu   2835  
10 Bu 1729 1659   -73 Bu   1732  
11 Bu 1351 1296   -16 Bu   1312  
12 Bu 315 302   -37 Bu   339  
The calculated vibrational frequencies were scaled by 0.9594

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.