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Compare vibrational frequencies for two calculations for ClSO (Sulfur chloride oxide)


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 A' A'   927 1502 -575.3 0.617   18.988 19.193 -0.205 0.989   51.39 768.61 -717.23 0.067          
2 A' A'   493 447 45.6 1.102   31.985 30.859 1.127 1.037   117.96 144.63 -26.67 0.816          
3 A' A'   301 272 29.9 1.110   21.108 21.405 -0.297 0.986   2.05 9.55 -7.49 0.215          
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.