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Compare vibrational frequencies for two calculations for C3H3N+ (acrylonitrile cation)


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 A' A'   3120 3155 -34.7 0.989   1.125 1.125 0.000 1.000   30.97 34.90 -3.94 0.887          
2 A' A'   3045 3065 -20.1 0.993   1.095 1.096 -0.001 0.999   31.74 40.52 -8.78 0.783          
3 A' A'   3011 3035 -24.0 0.992   1.057 1.055 0.002 1.002   40.41 41.64 -1.23 0.971          
4 A' A'   1861 2482 -620.4 0.750   11.934 12.491 -0.557 0.955   445.82 1645.56 -1199.74 0.271          
5 A' A'   1516 1490 26.0 1.017   1.864 2.045 -0.181 0.912   65.13 36.88 28.26 1.766          
6 A' A'   1407 1406 1.5 1.001   1.491 1.481 0.010 1.006   58.60 14.58 44.02 4.019          
7 A' A'   1234 1225 8.6 1.007   1.673 1.583 0.090 1.057   25.13 4.90 20.23 5.129          
8 A' A'   1088 1113 -24.6 0.978   1.635 1.799 -0.164 0.909   15.18 44.12 -28.94 0.344          
9 A' A'   877 888 -11.3 0.987   2.387 2.113 0.274 1.130   53.96 81.85 -27.89 0.659          
10 A' A'   536 591 -55.0 0.907   4.234 4.412 -0.178 0.960   14.78 28.28 -13.49 0.523          
11 A' A'   206 221 -14.2 0.936   4.422 4.039 0.383 1.095   4.19 7.96 -3.77 0.526          
12 A" A"   1077 1030 47.3 1.046   1.400 1.438 -0.038 0.974   12.98 17.48 -4.49 0.743          
13 A" A"   856 845 10.8 1.013   1.283 1.388 -0.105 0.924   28.67 32.22 -3.55 0.890          
14 A" A"   494 444 49.8 1.112   1.793 1.851 -0.057 0.969   1.81 0.23 1.58 7.708          
15 A" A"   266 275 -9.5 0.965   2.121 1.762 0.360 1.204   0.54 0.15 0.39 3.683          
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.