return to home page

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

Compare vibrational frequencies in CCCBDB for C3O2 (Carbon suboxide)


Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1   -2196 Σg 2196  
2   -786 Σg 786  
3   -2258 Σu 2258  
4   -1573 Σu 1573  
5   -573 Πg 573  
6   -550 Πu 550  
7   -61 Πu 61  
The calculated vibrational frequencies were scaled by 0.936

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.