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

Compare vibrational frequencies for two calculations for NF3 (Nitrogen trifluoride)

A = HF/6-31G*

B = MP2/6-31G*

scale factors=0.8985, 0.943
  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   1112 1002 110.1 1.110   15.483 15.270 0.213 1.014   42.59 38.69 3.90 1.101
2 A1 A1   680 617 62.8 1.102   17.935 18.229 -0.295 0.984   7.64 2.97 4.67 2.573
3 E E   1099 906 193.2 1.213   15.320 15.272 0.048 1.003   217.50 188.07 29.44 1.157
4 E E   1099 906 193.2 1.213   15.320 15.272 0.048 1.003   217.50 188.07 29.44 1.157
5 E E   522 462 60.1 1.130   18.582 18.684 -0.102 0.995   0.41 0.12 0.29 3.394
6 E E   522 462 60.1 1.130   18.582 18.684 -0.102 0.995   0.41 0.12 0.29 3.394
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.