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

Compare vibrational frequencies for two calculations for F3NO (Nitrogen trifluoride oxide)

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   1496 1803 -307.1 0.830   14.744 14.775 -0.031 0.998   682.51 516.25 166.26 1.322
2 A1 A1   868 707 160.2 1.227   17.214 16.850 0.365 1.022   83.64 103.80 -20.17 0.806
3 A1 A1   617 509 108.4 1.213   17.918 18.283 -0.365 0.980   1.37 0.12 1.25 11.563
4 E E   1070 850 219.8 1.259   14.658 14.495 0.163 1.011   369.16 292.21 76.95 1.263
5 E E   622 496 126.6 1.255   18.104 18.232 -0.128 0.993   0.06 28.93 -28.86 0.002
6 E E   440 368 72.2 1.196   18.304 18.406 -0.103 0.994   0.44 0.72 -0.28 0.610
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.