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Compare vibrational frequencies for two calculations for DOCl (Hypochlorous acid-d)


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

scale factors=0.8985, 0.943 1.171 1.263 -3.367
  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'   2669 3499 -829.8 0.763   2.239 1.068 2.096   60.95 63.59 0.958
2 A' A'   938 1246 -307.5 0.753   2.336 1.073 2.176   25.60 54.72 0.468
3 A' A'   762 712 50.3 1.071   13.657 17.024 0.802   1.41 4.73 0.298
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.