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Compare vibrational frequencies for two calculations for AsO2 (Aresenic dioxide)


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   869 937 -67.6 0.928   16.878 16.931 -0.054 0.997   0.45 10.51 -10.06 0.043          
2 A1 A1   260 284 -24.4 0.914   19.579 19.507 0.072 1.004   17.05 34.26 -17.21 0.498          
3 B2 B2   1179 6176 -4996.7 0.191   19.901 20.218 -0.317 0.984   1064.19 1454910.00 -1453846.00 0.001          
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.