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Compare vibrational frequencies for two calculations for D2O (Deuterium oxide)


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

scale factors=0.8985, 0.943 1.114 1.177 1.208
  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   2637 3560 -922.3 0.741   2.159 1.045 2.066   12.66 5.50 2.300
2 A1 A1   1201 1637 -435.8 0.734   2.260 1.083 2.087   56.77 88.62 0.641
3 B2 B2   2759 3693 -934.1 0.747   2.290 1.081 2.117   35.76 38.73 0.923
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.