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Compare vibrational frequencies for two calculations for SeO2+ (Selenium dioxide 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   917 982 -65.5 0.933   16.996 16.835 0.160 1.010   1.04 2.58 -1.54 0.404          
2 A1 A1   292 258 33.6 1.130   19.266 19.476 -0.210 0.989   11.33 13.99 -2.67 0.810          
3 B2 B2   939 1760 -821.4 0.533   19.560 20.107 -0.547 0.973   422.06 832.16 -410.11 0.507          
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.