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Compare vibrational frequencies for two calculations for OCS+ (Carbonyl sulfide cation)


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

scale factors=0.8985, 0.943
  symmetry   frequency (cm-1)   reduced mass (amu)   IR Intensity (km mol-1)   Raman Activity (Å4/u)
mode number A B   A B diff. ratio   A B diff. ratio   A B diff. ratio   A B diff. ratio
1 Σ Σ   2122 2941 -819.0 0.721   13.409 13.233 0.176 1.013   209.49 2764.13 -2554.64 0.076          
2 Σ Σ   588 644 -55.6 0.914   19.038 19.404 -0.366 0.981   5.89 17.39 -11.50 0.339          
3 Π Π   420 411 9.1 1.022   13.028 13.028 -0.000 1.000   20.70 22.96 -2.26 0.901          
4 Π Π   383 393 -10.6 0.973   13.028 13.028 -0.000 1.000   26.38 9.39 16.99 2.809          
scaled by     0.8985 0.943
19 08 20 15 07

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.