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

Compare vibrational frequencies for two calculations for C5H5NO (2(3H)-Pyridinone)

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   3052 3074 -21.5 0.993   1.100 1.099 0.001 1.001   15.92 9.70 6.22 1.642
2 A A   3027 3050 -23.2 0.992   1.089 1.089 0.001 1.001   9.01 2.70 6.31 3.340
3 A A   2993 3000 -7.2 0.998   1.092 1.090 0.001 1.001   38.73 30.82 7.91 1.257
4 A A   2931 2992 -61.2 0.980   1.093 1.093 0.000 1.000   4.27 1.22 3.05 3.499
5 A A   2876 2890 -13.9 0.995   1.070 1.069 0.001 1.001   4.91 0.67 4.24 7.277
6 A A   1818 1697 121.4 1.072   12.544 11.927 0.617 1.052   400.82 169.75 231.07 2.361
7 A A   1703 1612 90.6 1.056   6.227 5.575 0.652 1.117   96.71 22.96 73.75 4.212
8 A A   1627 1534 92.2 1.060   8.958 9.130 -0.172 0.981   185.01 52.28 132.74 3.539
9 A A   1417 1407 10.0 1.007   1.128 1.092 0.036 1.033   5.39 18.36 -12.97 0.294
10 A A   1406 1371 34.8 1.025   1.592 1.643 -0.050 0.969   64.30 26.33 37.96 2.442
11 A A   1381 1349 31.9 1.024   1.407 1.398 0.009 1.006   10.26 8.84 1.41 1.160
12 A A   1336 1277 58.2 1.046   1.736 1.837 -0.101 0.945   4.09 7.85 -3.75 0.522
13 A A   1205 1182 23.0 1.019   1.469 1.760 -0.291 0.835   31.48 41.31 -9.83 0.762
14 A A   1176 1135 40.5 1.036   1.587 1.093 0.494 1.452   23.92 2.13 21.78 11.205
15 A A   1144 1102 41.9 1.038   1.313 1.650 -0.337 0.796   42.30 29.45 12.85 1.436
16 A A   1027 969 58.3 1.060   1.516 2.172 -0.656 0.698   1.02 1.52 -0.50 0.672
17 A A   1007 960 46.8 1.049   1.431 1.786 -0.355 0.801   2.85 7.12 -4.27 0.400
18 A A   954 938 16.4 1.018   2.066 2.710 -0.644 0.762   10.97 27.75 -16.78 0.395
19 A A   947 922 24.9 1.027   4.398 3.165 1.232 1.389   29.71 1.42 28.29 20.896
20 A A   935 896 39.3 1.044   2.120 1.469 0.651 1.443   3.76 4.26 -0.51 0.881
21 A A   918 884 33.2 1.037   3.410 2.045 1.365 1.667   5.42 3.55 1.86 1.524
22 A A   745 739 6.1 1.008   6.160 5.204 0.956 1.184   6.07 5.08 0.99 1.194
23 A A   728 675 52.8 1.078   1.323 1.301 0.022 1.017   63.00 59.72 3.28 1.055
24 A A   580 605 -25.5 0.958   2.737 3.918 -1.181 0.699   1.74 0.68 1.06 2.565
25 A A   558 540 18.0 1.033   5.169 6.997 -1.829 0.739   1.38 0.91 0.47 1.521
26 A A   515 505 9.8 1.019   4.529 3.753 0.776 1.207   6.04 1.03 5.02 5.891
27 A A   459 439 20.8 1.048   6.536 3.340 3.196 1.957   4.10 2.15 1.96 1.911
28 A A   439 394 45.5 1.115   2.680 3.419 -0.739 0.784   1.16 2.75 -1.58 0.423
29 A A   269 256 12.5 1.049   2.559 2.506 0.053 1.021   2.08 2.06 0.02 1.011
30 A A   34 89 -55.5 0.380   3.359 4.286 -0.927 0.784   2.58 2.01 0.57 1.284
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.