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Compare vibrational frequencies for two calculations for BrOO (Bromine dioxide)


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'   1796 1647 149.0 1.090   15.995 17.393 -1.398 0.920   0.18 1067.71 -1067.53 0.000   47.71 1888.68 -1840.97 0.025
2 A' A'   64 949 -885.4 0.067   17.908 17.021 0.887 1.052   0.13 65.28 -65.14 0.002   3.32 489.59 -486.27 0.007
3 A' A'   29 408 -379.7 0.070   18.403 18.070 0.332 1.018   0.00 7.07 -7.06 0.001   1.63 4.18 -2.55 0.390
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.