return to home page

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

Compare vibrational frequencies in CCCBDB for MgF2 (Magnesium fluoride)

AM1

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1   -540 Σg 540  
2   -825 Σu 825  
3   -165 Πu 165  
The calculated vibrational frequencies were scaled by 0.9535

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.