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Compare vibrational frequencies in CCCBDB for C2H2O2 (Ethanedial)

B2PLYP=FULLultrafine/STO-3G

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 3245 3245   402 Ag   2843  
2 Ag 1785 1785   40 Ag   1745  
3 Ag 1449 1449   111 Ag   1338  
4 Ag 1049 1049   -16 Ag   1065  
5 Ag 544 544   -7 Ag   551  
6 Au 775 775   -26 Au   801  
7 Au 141 141   14 Au   127  
8 Bg 1001 1001   -47 Bg   1048  
9 Bu 3247 3247   412 Bu   2835  
10 Bu 1748 1748   16 Bu   1732  
11 Bu 1408 1408   96 Bu   1312  
12 Bu 320 320   -19 Bu   339  
The calculated vibrational frequencies were scaled by 1

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.