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III.G.7. (XIII.B.3.) (XIII.D.5.)

Compare vibrational frequencies for two calculations for HSO3 (HOSO2)

A = HF/6-31G*

B = MP2FC/6-31G*

  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 A A   3584 3473 111.4 1.032   1.066 1.066 -0.000 1.000   161.12 130.36 30.76 1.236
2 A A   1204 1368 -164.0 0.880   2.891 10.767 -7.876 0.269   215.44 478.58 -263.14 0.450
3 A A   1117 1097 19.7 1.018   1.810 1.243 0.567 1.456   44.10 133.22 -89.12 0.331
4 A A   822 1078 -255.9 0.763   16.579 11.396 5.182 1.455   241.57 60.61 180.96 3.986
5 A A   680 732 -52.7 0.928   13.298 16.529 -3.231 0.805   52.87 169.30 -116.43 0.312
6 A A   447 511 -63.9 0.875   3.300 19.605 -16.306 0.168   73.86 44.87 28.98 1.646
7 A A   435 395 40.1 1.102   5.741 2.547 3.194 2.254   122.19 59.85 62.34 2.042
8 A A   326 389 -63.6 0.837   4.667 13.500 -8.833 0.346   15.04 16.56 -1.51 0.909
9 A A   271 270 1.5 1.006   1.967 1.513 0.455 1.300   51.29 96.50 -45.21 0.531
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.