return to home page

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

Compare vibrational frequencies in CCCBDB for C3O2 (Carbon suboxide)

B1B95/cc-pVTZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Σg 2207 11 Σg 2196  
2 Σg 757 -29 Σg 786  
3 Σu 2321 63 Σu 2258  
4 Σu 1601 28 Σu 1573  
5 Πg 572 -1 Πg 573  
6 Πu 551 1 Πu 550  
7 Πu 40 -21 Πu 61  
The calculated vibrational frequencies were scaled by 0.9571

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.