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Compare vibrational frequencies for two calculations for BCl3+ (Boron Trichloride cation)


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'   460 470 -9.2 0.980   34.969 34.969 0.000 1.000   0.00 0.00 0.00     187.04 2928.65 -2741.61 0.064
2 A2" A2"   395 410 -14.6 0.964   11.776 11.776 0.000 1.000   14.07 3.87 10.20 3.639   0.00 0.00 0.00  
3 E' E'   1152 1505 -352.2 0.766   12.032 11.880 0.152 1.013   2850.27 12663.44 -9813.17 0.225   202.73 18453.35 -18250.62 0.011
4 E' E'   1152 1505 -352.2 0.766   12.032 11.880 0.152 1.013   2850.27 12663.44 -9813.17 0.225   202.73 18402.56 -18199.83 0.011
5 E' E'   252 283 -30.7 0.892   32.887 34.082 -1.195 0.965   44.84 83.59 -38.76 0.536   68.87 2099.56 -2030.69 0.033
6 E' E'   252 283 -30.7 0.892   32.887 34.082 -1.195 0.965   44.84 83.59 -38.76 0.536   68.87 2103.55 -2034.68 0.033
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.