return to home page

IV.C.1. (XIII.D.1.)

Compare vibrational frequencies in CCCBDB for C3O2 (Carbon suboxide)

BLYP/3-21G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Σg 2117 -79 Σg 2196  
2 Σg 751 -35 Σg 786  
3 Σu 2361 103 Σu 2258  
4 Σu 1530 -43 Σu 1573  
5 Πg 609 36 Πg 573  
6 Πu 776 226 Πu 550  
7 Πu 153 92 Πu 61  
The calculated vibrational frequencies were scaled by 0.9935

See section XIII.C.3 List or set vibrational scaling factors to change the scale factors used here.
See section III.B.3.c Calculate a vibrational scaling factor for a set of molecules to determine the least squares best scaling factor.
See section III.B.3.b List of vibrational scaling factors and their uncertainties for information on where the above scaling factor is from.