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III.G.7. (XIII.B.3.) (XIII.D.5.)

Compare vibrational frequencies for two calculations for NO2- (Nitrogen dioxide anion)

A = HF/6-31G*

B = MP2FC/6-31G*

  symmetry   frequency (cm-1)   reduced mass (amu)   IR Intensity (km mol-1)
mode number A B   A B diff. ratio   A B diff. ratio   A B diff. ratio
1 Σg Σg   1512 1224 287.7 1.235   15.995 15.995 0.000 1.000   0.00 0.00 0.00  
2 Σu Σu   2384 2414 -30.0 0.988   14.555 14.555 0.000 1.000   918.68 60.67 858.00 15.141
3 Πu Πu   674 552 122.7 1.222   14.555 14.555 0.000 1.000   26.08 2.60 23.48 10.024
scaled by     0.8985 0.943

See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.