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Compare vibrational frequencies for two calculations for O3H+ (protonated ozone)


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

scale factors=0.8985, 0.943 3.994 -0.210 4.986 -3.833
  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 A' A'   3430 3093 337.0 1.109   1.071 1.069 0.002 1.001   441.50 545.25 0.810
2 A' A'   1779 1522 256.9 1.169   8.803 4.809 1.830   2.92 122.00 0.024
3 A' A'   1447 1351 96.9 1.072   1.226 1.436 0.854   144.26 26.01 5.545
4 A' A'   862 607 254.7 1.420   11.893 6.907 1.722   27.35 31.93 0.857
5 A' A'   652 340 311.4 1.915   8.490 12.323 0.689   6.49 143.00 0.045
6 A" A"   406 756 -349.8 0.537   1.163 1.141 0.022 1.019   201.06 161.07 1.248
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.