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Compare vibrational frequencies in CCCBDB for C3O2 (Carbon suboxide)

B3LYPultrafine/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 Σg 2220 2142   -54 Σg   2196  
2 Σg 784 756   -30 Σg   786  
3 Σu 2443 2358   100 Σu   2258  
4 Σu 1608 1551   -22 Σu   1573  
5 Πg 638 616   43 Πg   573  
6 Πu 804 776   226 Πu   550  
7 Πu 153 148   87 Πu   61  
The calculated vibrational frequencies were scaled by 0.9649

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.