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Compare vibrational frequencies for two calculations for NaO2 (Sodium superoxide)


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   1288 1003 285.5 1.285   15.996 16.003 -0.007 1.000   0.00 4.81 -4.81 0.000   627.94 0.00 627.94  
2 A1 A1   407 416 -8.6 0.979   19.435 19.424 0.010 1.001   57.03 60.22 -3.18 0.947   1.22 0.00 1.22  
3 B2 B2   334 7170 -6835.8 0.047   16.580 16.625 -0.045 0.997   0.67 0.00 0.67     10.30 0.00 10.30  
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.