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Compare vibrational frequencies for two calculations for OClO- (Chlorine dioxide anion)


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   628 833 -205.7 0.753   18.848 18.427 0.422 1.023   7.64 38.83 -31.18 0.197          
2 A1 A1   341 353 -11.5 0.967   17.928 18.327 -0.399 0.978   26.04 21.56 4.48 1.208          
3 B2 B2   778 894 -116.3 0.870   20.353 20.464 -0.111 0.995   40.68 230.75 -190.07 0.176          
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.