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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
  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   2332 2408 -75.4 0.969   1.023 1.025 -0.002 0.998   26.50 3.51 22.99 7.548   161.04 169.88 -8.85 0.948
2 A1 A1   2227 2041 185.6 1.091   12.967 13.191 -0.223 0.983   347.84 252.94 94.90 1.375   68.85 130.22 -61.36 0.529
3 A1 A1   1098 1077 21.0 1.020   1.168 1.228 -0.061 0.951   74.74 9.07 65.66 8.238   13.51 31.23 -17.72 0.433
4 A1 A1   487 668 -181.6 0.728   5.982 4.693 1.289 1.275   3.87 35.56 -31.69 0.109   0.73 0.08 0.65 8.625
5 E E   2393 2491 -97.1 0.961   1.114 1.112 0.002 1.002   122.34 46.31 76.03 2.642   78.11 96.21 -18.11 0.812
6 E E   2393 2491 -97.1 0.961   1.114 1.112 0.002 1.002   122.34 46.31 76.03 2.642   78.11 96.21 -18.11 0.812
7 E E   1126 1102 23.6 1.021   1.050 1.050 0.000 1.000   2.21 0.03 2.18 68.717   22.36 25.72 -3.36 0.869
8 E E   1126 1102 23.6 1.021   1.050 1.050 0.000 1.000   2.21 0.03 2.18 68.717   22.36 25.72 -3.36 0.869
9 E E   851 807 43.3 1.054   1.699 1.839 -0.140 0.924   0.16 1.21 -1.05 0.132   1.19 0.11 1.08 10.848
10 E E   851 807 43.3 1.054   1.699 1.839 -0.140 0.924   0.16 1.21 -1.05 0.132   1.19 0.11 1.08 10.848
11 E E   293 287 6.9 1.024   2.606 2.351 0.255 1.108   27.18 10.65 16.53 2.552   0.92 0.36 0.56 2.553
12 E E   293 287 6.9 1.024   2.606 2.351 0.255 1.108   27.18 10.65 16.53 2.552   0.92 0.36 0.56 2.553
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.