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Compare vibrational frequencies for two calculations for S3+ (Sulfur trimer 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 A1 A1   637 763 -126.4 0.834   31.972 31.972 0.000 1.000   0.92 12.95 -12.03 0.071          
2 A1 A1   211 251 -40.5 0.839   31.972 31.972 0.000 1.000   4.24 2.23 2.02 1.904          
3 B2 B2   607 743 -136.2 0.817   31.972 31.972 0.000 1.000   222.62 0.74 221.88 299.187          
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.