return to home page

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

Compare vibrational frequencies in CCCBDB for F2O (Difluorine monoxide)

B1B95/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 997 69 A1 928  
2 A1 382 -79 A1 461  
3 B2 961 130 B2 831 B1 B2 switched
The calculated vibrational frequencies were scaled by 0.9567

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.