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


A = HF/6-31G*
B = MP2/6-31G*

scale factors=0.8985, 0.943 0.365 -0.365 0.163 0.163 -0.129 -0.129 -0.103 -0.103
  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 -306.8 0.830   14.744 14.775 -0.031 0.998   682.51 516.21 1.322
2 A1 A1   868 707 160.3 1.227   17.214 16.850 1.022   83.64 103.79 0.806
3 A1 A1   617 509 108.4 1.213   17.918 18.283 0.980   1.37 0.12 11.573
4 E E   1070 850 219.8 1.259   14.658 14.495 1.011   369.16 292.15 1.264
5 E E   1070 850 219.8 1.259   14.658 14.495 1.011   369.16 292.15 1.264
6 E E   622 496 126.6 1.256   18.104 18.232 0.993   0.06 28.94 0.002
7 E E   622 496 126.6 1.256   18.104 18.232 0.993   0.06 28.94 0.002
8 E E   440 368 72.2 1.196   18.304 18.406 0.994   0.44 0.72 0.608
9 E E   440 368 72.2 1.196   18.304 18.406 0.994   0.44 0.72 0.608
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.