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Compare vibrational frequencies for two calculations for D2S (Hydrogen sulfide-d2)


A = HF/6-31G*
B = MP2/6-31G*

scale factors=0.8985, 0.943 1.086 1.090 1.101
  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 A1 A1   1881 2638 -757.0 0.713   2.121 1.035 2.048   4.09 5.91 0.692
2 A1 A1   883 1206 -323.7 0.732   2.130 1.040 2.048   4.48 5.73 0.782
3 B2 B2   1893 2664 -770.6 0.711   2.142 1.040 2.058   6.54 9.30 0.703
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.