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Compare vibrational frequencies for two calculations for C4H4N (pyrrolide radical)


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   3096 3126 -29.8 0.990   1.108 1.107 0.001 1.001   3.08 0.46 2.62 6.723          
2 A1 A1   3065 3092 -26.7 0.991   1.095 1.097 -0.002 0.998   6.77 1.01 5.76 6.717          
3 A1 A1   1548 1523 24.9 1.016   4.253 3.565 0.689 1.193   0.22 11.42 -11.19 0.019          
4 A1 A1   1426 1394 32.0 1.023   3.013 4.843 -1.829 0.622   22.98 28.80 -5.82 0.798          
5 A1 A1   1145 1204 -58.2 0.952   1.916 2.415 -0.499 0.793   0.29 12.40 -12.10 0.024          
6 A1 A1   1067 1067 -0.8 0.999   1.380 1.759 -0.379 0.785   28.78 40.46 -11.68 0.711          
7 A1 A1   985 1039 -53.8 0.948   2.331 1.354 0.977 1.722   1.40 3.41 -2.01 0.410          
8 A1 A1   848 848 -0.3 1.000   5.587 4.671 0.916 1.196   13.15 12.72 0.42 1.033          
9 A2 A2   940 836 103.7 1.124   1.331 1.522 -0.191 0.874   0.00 0.00 0.00            
10 A2 A2   783 778 4.6 1.006   1.540 1.182 0.358 1.303   0.00 0.00 0.00            
11 A2 A2   502 470 31.6 1.067   2.245 2.923 -0.678 0.768   0.00 0.00 0.00            
12 B1 B1   794 833 -38.3 0.954   1.589 1.770 -0.181 0.898   12.78 0.09 12.69 141.669          
13 B1 B1   706 670 36.6 1.055   1.195 1.161 0.033 1.029   59.99 58.98 1.02 1.017          
14 B1 B1   532 537 -4.6 0.991   2.436 2.221 0.215 1.097   20.22 31.03 -10.81 0.652          
15 B2 B2   3076 55404 -52328.2 0.056   1.090 12.187 -11.097 0.089   25.25 0.00 25.25            
16 B2 B2   3061 3105 -44.5 0.986   1.089 1.086 0.003 1.003   23.81 56.30 -32.48 0.423          
17 B2 B2   1316 3085 -1768.7 0.427   1.735 1.088 0.646 1.594   68.88 77.77 -8.88 0.886          
18 B2 B2   1262 1270 -7.7 0.994   1.197 1.782 -0.586 0.671   21.57 104.15 -82.58 0.207          
19 B2 B2   1004 1251 -247.1 0.803   2.839 1.216 1.624 2.336   0.68 43.04 -42.36 0.016          
20 B2 B2   870 987 -117.6 0.881   3.437 2.209 1.229 1.556   0.72 2.80 -2.08 0.256          
21 B2 B2   877i 847 -1724.8 -1.035   10.779 4.457 6.322 2.418   802.90 7.00 795.90 114.716          
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.