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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
  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 Σg Σg   2224 2121 102.7 1.048   12.872 12.764 0.108 1.008   0.00 0.00 0.00     40.79 88.69 -47.91 0.460
2 Σg Σg   759 735 24.1 1.033   14.670 14.813 -0.143 0.990   0.00 0.00 0.00     32.53 67.20 -34.67 0.484
3 Σu Σu   2214 2344 -130.6 0.944   12.325 12.220 0.104 1.009   5424.53 2409.76 3014.77 2.251   0.00 0.00 0.00  
4 Σu Σu   1625 1523 102.5 1.067   13.422 13.548 -0.126 0.991   59.10 81.92 -22.82 0.721   0.00 0.00 0.00  
5 Πg Πg   604 538 65.4 1.121   12.539 12.527 0.012 1.001   0.00 0.00 0.00     0.17 0.10 0.07 1.637
6 Πg Πg   604 538 65.4 1.121   12.539 12.527 0.012 1.001   0.00 0.00 0.00     0.17 0.10 0.07 1.637
7 Πu Πu   612 526 86.5 1.165   12.450 12.436 0.014 1.001   163.50 55.99 107.51 2.920   0.00 0.00 0.00  
8 Πu Πu   612 526 86.5 1.165   12.450 12.436 0.014 1.001   163.50 55.99 107.51 2.920   0.00 0.00 0.00  
9 Πu Πu   77 100 -22.8 0.772   13.276 13.292 -0.016 0.999   0.57 0.01 0.55 40.827   0.00 0.00 0.00  
10 Πu Πu   77 100 -22.8 0.772   13.276 13.292 -0.016 0.999   0.57 0.01 0.55 40.827   0.00 0.00 0.00  
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.