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III.G.7. (XIII.B.3.) (XIII.D.5.)

Compare vibrational frequencies for two calculations for CH2CHCONH2 (Acrylamide)

A = HF/6-31G*

B = MP2FC/6-31G*

  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   3570 3539 30.4 1.009   1.106 1.103 0.002 1.002   54.54 43.06 11.48 1.267
2 A A   3453 3413 40.6 1.012   1.047 1.046 0.001 1.001   67.26 59.43 7.83 1.132
3 A A   3094 3134 -40.1 0.987   1.118 1.118 -0.001 0.999   3.80 2.28 1.52 1.667
4 A A   3021 3046 -25.4 0.992   1.087 1.084 0.002 1.002   14.59 8.94 5.65 1.631
5 A A   3004 3033 -28.9 0.990   1.069 1.068 0.001 1.001   11.93 4.59 7.34 2.600
6 A A   1769 1713 56.0 1.033   8.363 7.844 0.519 1.066   353.89 213.53 140.36 1.657
7 A A   1674 1623 51.2 1.032   4.634 4.871 -0.238 0.951   59.00 22.84 36.16 2.583
8 A A   1616 1570 45.9 1.029   1.226 1.243 -0.017 0.986   150.12 111.56 38.56 1.346
9 A A   1423 1400 23.0 1.016   1.360 1.383 -0.023 0.983   109.98 85.62 24.37 1.285
10 A A   1329 1312 17.1 1.013   1.870 1.979 -0.109 0.945   72.88 62.45 10.43 1.167
11 A A   1267 1248 19.4 1.016   1.670 1.533 0.137 1.089   138.33 69.45 68.89 1.992
12 A A   1100 1076 24.2 1.022   1.983 1.955 0.028 1.014   6.25 4.06 2.19 1.539
13 A A   1029 1008 21.5 1.021   1.337 1.369 -0.032 0.977   35.50 3.59 31.90 9.886
14 A A   1026 962 64.4 1.067   1.383 1.065 0.318 1.298   6.60 36.33 -29.73 0.182
15 A A   999 912 87.7 1.096   1.102 1.327 -0.225 0.830   21.19 16.29 4.90 1.301
16 A A   815 794 21.4 1.027   4.388 2.555 1.832 1.717   52.99 6.94 46.06 7.639
17 A A   798 750 48.6 1.065   2.525 4.671 -2.146 0.541   5.70 27.85 -22.16 0.205
18 A A   604 593 11.0 1.019   2.853 1.975 0.877 1.444   21.91 28.79 -6.88 0.761
19 A A   587 571 15.6 1.027   1.346 1.708 -0.362 0.788   10.24 9.71 0.54 1.055
20 A A   460 450 10.7 1.024   1.429 2.391 -0.962 0.598   9.63 8.71 0.91 1.105
21 A A   453 441 11.8 1.027   2.295 1.439 0.856 1.595   6.50 30.37 -23.88 0.214
22 A A   272 296 -24.0 0.919   3.233 1.263 1.970 2.559   7.95 266.88 -258.93 0.030
23 A A   162 270 -107.4 0.602   1.504 3.215 -1.712 0.468   254.77 6.55 248.22 38.925
24 A A   91 91 0.2 1.002   1.751 2.303 -0.553 0.760   59.57 6.35 53.22 9.380
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.