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Compare vibrational frequencies for two calculations for CD3Cl (methyl chloride d3)


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

scale factors=0.8985, 0.943 1.067 1.484 -0.284 1.290 1.290 1.122 1.122 1.214 1.214
  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   2099 2970 -871.1 0.707   2.095 1.029 2.037   25.13 21.22 1.184
2 A1 A1   1044 1384 -339.6 0.755   2.623 1.138 2.304   33.89 15.85 2.139
3 A1 A1   672 738 -65.8 0.911   6.576 6.860 0.959   35.03 24.03 1.458
4 E E   2250 3076 -826.0 0.731   2.398 1.109 2.163   5.88 5.35 1.098
5 E E   2250 3076 -826.0 0.731   2.398 1.109 2.163   5.88 5.35 1.098
6 E E   1060 1458 -397.6 0.727   2.176 1.054 2.064   2.37 5.83 0.406
7 E E   1060 1458 -397.6 0.727   2.176 1.054 2.064   2.37 5.83 0.406
8 E E   767 1024 -256.6 0.749   2.387 1.174 2.034   0.40 4.10 0.098
9 E E   767 1024 -256.6 0.749   2.387 1.174 2.034   0.40 4.10 0.098
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.