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Compare vibrational frequencies for two calculations for DS (Mercapto-d)


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)
mode number A B   A B diff. ratio   A B diff. ratio   A B diff. ratio
1 Σ Σ   1871 2619 -747.8 0.714     1.039     8.20 13.95 0.588
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.