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Compare vibrational frequencies for two calculations for ClOO (chloroperoxy radical)


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'   1071 1630 -559.6 0.657   16.074 18.094 -2.019 0.888   24.25 139.55 -115.30 0.174          
2 A' A'   642 1030 -388.1 0.623   17.468 17.029 0.439 1.026   18.33 33.35 -15.02 0.550          
3 A' A'   407 468 -61.0 0.870   20.276 18.242 2.034 1.111   1.57 3.07 -1.49 0.512          
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.