return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Comparisons > Vibrations > Vibrations

Compare vibrational frequencies in CCCBDB for C3O2 (Carbon suboxide)

B3LYPultrafine/aug-cc-pVDZ

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 2252 2185   -11 Σg   2196  
2 Σg 779 756   -30 Σg   786  
3 Σu 2397 2326   68 Σu   2258  
4 Σu 1634 1585   12 Σu   1573  
5 Πg 574 557   -16 Πg   573  
6 Πu 522 506   -44 Πu   550  
7 Πu 38i 37i   -98 Πu   61  
The calculated vibrational frequencies were scaled by 0.9704

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.