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Compare vibrational frequencies for two calculations for C3O2 (Carbon suboxide)


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

scale factors=0.8985, 0.943 0.107 -0.141 0.103 -0.124
  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 Σg Σg   2223 2122 101.9 1.048   12.872 12.765 1.008   0.00 0.00  
2 Σg Σg   759 734 24.3 1.033   14.671 14.811 0.990   0.00 0.00  
3 Σu Σu   2213 2343 -130.0 0.945   12.324 12.222 1.008   5424.16 2411.77 2.249
4 Σu Σu   1625 1523 102.1 1.067   13.422 13.546 0.991   59.46 81.02 0.734
5 Πg Πg   604 538 65.6 1.122   12.539 12.527 0.012 1.001   0.00 0.00  
6 Πg Πg   604 538 65.6 1.122   12.539 12.527 0.012 1.001   0.00 0.00  
7 Πu Πu   612 526 86.7 1.165   12.450 12.434 0.016 1.001   163.48 56.05 2.917
8 Πu Πu   612 526 86.7 1.165   12.450 12.434 0.016 1.001   163.48 56.05 2.917
9 Πu Πu   78 100 -22.4 0.776   13.276 13.294 -0.018 0.999   0.57 0.01 48.373
10 Πu Πu   78 100 -22.4 0.776   13.276 13.294 -0.018 0.999   0.57 0.01 48.373
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.