return to home page

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

Compare vibrational frequencies in CCCBDB for Li2O (dilithium oxide)

B3PW91/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Σg 872 93 Σg 779  
2 Σu 1061 97 Σu 964  
3 Πu 168 57 Πu 112  
The calculated vibrational frequencies were scaled by 0.885

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.