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Compare vibrational frequencies for two calculations for SCl4 (Sulfur tetrachloride)


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   510 484 26.0 1.054   33.311 33.298 0.013 1.000   24.12 33.83 -9.71 0.713   26.10 11.25 14.86 2.321
2 A1 A1   255 233 21.9 1.094   34.268 34.227 0.042 1.001   8.92 4.99 3.93 1.788   81.37 28.96 52.40 2.809
3 A1 A1   236 213 23.5 1.110   34.823 34.926 -0.103 0.997   0.10 0.09 0.01 1.082   115.63 59.13 56.50 1.955
4 A1 A1   113 95 18.2 1.191   34.902 34.857 0.045 1.001   5.12 3.56 1.56 1.438   3.68 2.72 0.96 1.355
5 A2 A2   202 177 24.5 1.138   34.969 34.969 0.000 1.000   0.00 0.00 0.00     7.78 8.46 -0.68 0.920
6 B1 B1   266 363 -96.6 0.734   33.174 32.617 0.557 1.017   389.63 389.85 -0.21 0.999   3.22 5.92 -2.70 0.544
7 B1 B1   200 213 -12.7 0.940   34.255 34.863 -0.608 0.983   614.18 8.36 605.82 73.425   2.52 7.89 -5.37 0.319
8 B2 B2   537 495 41.3 1.083   33.113 33.094 0.019 1.001   56.16 92.92 -36.76 0.604   18.37 8.07 10.30 2.276
9 B2 B2   168 140 27.9 1.199   34.355 34.365 -0.010 1.000   7.55 4.39 3.16 1.718   1.52 2.12 -0.60 0.719
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.