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Compare vibrational frequencies for two calculations for BH3CO (Borane carbonyl)


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

scale factors=0.8985, 0.943 -0.233 1.295 -0.142 -0.142 0.259 0.259
  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   2332 2408 -75.7 0.969   1.023 1.025 -0.002 0.998   26.66 3.52 7.570
2 A1 A1   2227 2041 186.0 1.091   12.957 13.191 0.982   346.74 252.60 1.373
3 A1 A1   1098 1077 21.1 1.020   1.167 1.228 -0.061 0.951   75.26 9.16 8.217
4 A1 A1   485 668 -182.8 0.726   5.994 4.700 1.275   3.76 35.49 0.106
5 E E   2393 2491 -97.4 0.961   1.114 1.112 0.002 1.002   122.52 46.35 2.643
6 E E   2393 2491 -97.4 0.961   1.114 1.112 0.002 1.002   122.52 46.35 2.643
7 E E   1126 1102 23.7 1.022   1.050 1.050 0.000 1.000   2.24 0.03 71.502
8 E E   1126 1102 23.7 1.022   1.050 1.050 0.000 1.000   2.24 0.03 71.502
9 E E   851 807 43.5 1.054   1.697 1.839 0.923   0.17 1.21 0.140
10 E E   851 807 43.5 1.054   1.697 1.839 0.923   0.17 1.21 0.140
11 E E   293 286 6.7 1.024   2.609 2.350 1.110   27.16 10.65 2.550
12 E E   293 286 6.7 1.024   2.609 2.350 1.110   27.16 10.65 2.550
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.