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Compare vibrational frequencies for two calculations for ONNO (NO dimer)


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)
mode number A B   A B diff. ratio   A B diff. ratio   A B diff. ratio
1 Ag Ag   1846 1672 173.9 1.104   14.787 14.857 -0.071 0.995   0.00 0.00  
2 Ag Ag   952 551 400.6 1.727   14.498 14.511 -0.013 0.999   0.00 0.00  
3 Ag Ag   521 105 416.0 4.976   14.872 14.908 -0.035 0.998   0.00 0.00  
4 Au Au   24 81 -56.6 0.302   14.867 14.867 0.000 1.000   1.18 0.08 15.121
5 Bu Bu   1810 1688 122.8 1.073   14.867 14.867 0.000 1.000   279.96 158.33 1.768
6 Bu Bu   447 80 367.0 5.568   14.867 14.867 0.000 1.000   6.78 1.09 6.230
scaled by     0.8985 0.943

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.