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Compare vibrational frequencies for two calculations for SSCl2 (Thiothionyl chloride)


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 A' A'   563 730 -166.9 0.771   32.001 31.974 0.027 1.001   157.21 161.09 -3.88 0.976   5.41 59.03 -53.62 0.092
2 A' A'   425 338 86.5 1.256   33.175 32.807 0.368 1.011   154.18 122.27 31.90 1.261   98.82 17.46 81.36 5.660
3 A' A'   262 229 32.6 1.142   33.164 33.254 -0.090 0.997   8.65 35.02 -26.37 0.247   24.52 33.11 -8.59 0.741
4 A' A'   195 150 45.1 1.301   34.224 34.523 -0.298 0.991   2.16 0.37 1.79 5.904   7.43 9.26 -1.82 0.803
5 A" A"   430 298 131.9 1.442   32.972 32.665 0.307 1.009   141.23 139.33 1.90 1.014   70.15 19.65 50.49 3.569
6 A" A"   186 158 28.0 1.177   33.490 33.763 -0.273 0.992   1.28 21.77 -20.49 0.059   28.63 28.15 0.48 1.017
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.