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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 0.108 -0.142 0.104 -0.126
  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   2224 2121 102.7 1.048   12.872 12.764 1.008   0.00 0.00  
2 Σg Σg   759 735 24.0 1.033   14.671 14.813 0.990   0.00 0.00  
3 Σu Σu   2214 2344 -130.6 0.944   12.325 12.220 1.009   5424.53 2409.76 2.251
4 Σu Σu   1625 1523 102.3 1.067   13.422 13.548 0.991   59.46 81.92 0.726
5 Πg Πg   604 538 65.4 1.121   12.539 12.527 0.012 1.001   0.00 0.00  
6 Πg Πg   604 538 65.5 1.122   12.539 12.527 0.012 1.001   0.00 0.00  
7 Πu Πu   612 526 86.5 1.165   12.450 12.436 0.014 1.001   163.50 55.99 2.920
8 Πu Πu   612 526 86.6 1.165   12.450 12.436 0.014 1.001   163.48 55.99 2.920
9 Πu Πu   77 100 -22.8 0.772   13.276 13.292 -0.016 0.999   0.57 0.01 40.827
10 Πu Πu   78 100 -22.3 0.777   13.276 13.292 -0.016 0.999   0.57 0.01 41.065
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.