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Compare vibrational frequencies in CCCBDB for C2H2O2 (Ethanedial)

MP2/3-21G

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 3023 2885   42 Ag   2843  
2 Ag 1599 1526   -219 Ag   1745  
3 Ag 1395 1332   -6 Ag   1338  
4 Ag 1020 973   -92 Ag   1065  
5 Ag 541 516   -35 Ag   551  
6 Au 873 833   32 Au   801  
7 Au 203 194   67 Au   127  
8 Bg 1105 1055   7 Bg   1048  
9 Bu 3022 2884   49 Bu   2835  
10 Bu 1575 1503   -229 Bu   1732  
11 Bu 1374 1311   -1 Bu   1312  
12 Bu 311 296   -43 Bu   339  
The calculated vibrational frequencies were scaled by 0.9545

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.