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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 -0.550 -0.181 -0.164 0.274 -0.183 0.383 -0.105 0.360
  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 A' A'   3120 3155 -34.7 0.989   1.125 1.125 0.000 1.000   30.97 34.90 0.887
2 A' A'   3044 3065 -20.4 0.993   1.095 1.096 -0.001 0.999   31.79 40.52 0.785
3 A' A'   3011 3035 -24.0 0.992   1.057 1.055 0.002 1.002   40.41 41.64 0.971
4 A' A'   1862 2482 -619.4 0.750   11.941 12.491 0.956   447.43 1645.56 0.272
5 A' A'   1516 1490 26.0 1.017   1.864 2.045 0.912   65.13 36.88 1.766
6 A' A'   1407 1406 1.4 1.001   1.492 1.481 0.011 1.007   58.39 14.58 4.004
7 A' A'   1234 1225 8.6 1.007   1.673 1.583 0.090 1.057   25.13 4.90 5.129
8 A' A'   1088 1113 -24.5 0.978   1.635 1.799 0.909   15.39 44.12 0.349
9 A' A'   877 888 -11.3 0.987   2.387 2.113 1.130   53.96 81.85 0.659
10 A' A'   536 591 -54.6 0.908   4.229 4.412 0.959   14.68 28.28 0.519
11 A' A'   206 221 -14.2 0.936   4.422 4.039 1.095   4.19 7.96 0.526
12 A" A"   1077 1030 47.4 1.046   1.400 1.438 -0.038 0.974   13.00 17.48 0.744
13 A" A"   856 845 10.8 1.013   1.283 1.388 0.924   28.67 32.22 0.890
14 A" A"   494 444 49.6 1.112   1.793 1.851 -0.058 0.969   1.81 0.23 7.687
15 A" A"   266 275 -9.5 0.965   2.121 1.762 1.204   0.54 0.15 3.683
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.