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

Compare vibrational frequencies for two calculations for BF3- (Borane, trifluoro- 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 A1' A1'   847 838 9.1 1.011   18.998 18.998 0.000 1.000   0.00 0.00 0.00  
2 A2" A2"   663 659 4.1 1.006   11.814 11.814 0.000 1.000   148.74 100.76 47.97 1.476
3 E' E'   1773 2153 -379.7 0.824   12.132 12.013 0.119 1.010   2476.38 7743.21 -5266.82 0.320
4 E' E'   456 454 2.8 1.006   17.898 17.895 0.003 1.000   16.49 12.81 3.68 1.287
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.