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

Compare vibrational frequencies for two calculations for C4H6OS (4,5-dihydrothiophene-2-ol)

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   3676 3522 153.8 1.044   1.066 1.066 0.001 1.001   81.65 54.03 27.62 1.511
2 A A   3025 3063 -38.9 0.987   1.094 1.094 0.000 1.000   14.24 6.49 7.74 2.192
3 A A   2980 3024 -43.6 0.986   1.108 1.108 -0.000 1.000   17.95 8.48 9.46 2.115
4 A A   2931 2970 -38.8 0.987   1.065 1.093 -0.029 0.974   53.63 26.58 27.05 2.018
5 A A   2910 2955 -44.9 0.985   1.093 1.065 0.028 1.026   20.39 10.16 10.24 2.008
6 A A   2867 2899 -32.7 0.989   1.069 1.067 0.003 1.003   60.18 38.55 21.63 1.561
7 A A   1676 1613 63.8 1.040   7.600 7.751 -0.152 0.980   186.39 115.87 70.52 1.609
8 A A   1486 1466 19.3 1.013   1.106 1.104 0.002 1.001   1.61 0.48 1.13 3.328
9 A A   1464 1447 16.8 1.012   1.089 1.092 -0.003 0.997   1.20 3.13 -1.94 0.382
10 A A   1364 1339 24.7 1.018   1.793 1.790 0.003 1.002   12.89 12.38 0.51 1.041
11 A A   1325 1299 25.4 1.020   1.404 1.369 0.035 1.025   27.36 17.30 10.06 1.581
12 A A   1290 1267 23.0 1.018   1.319 1.349 -0.030 0.978   10.73 8.64 2.10 1.243
13 A A   1245 1224 20.2 1.017   1.801 1.802 -0.001 0.999   40.21 19.46 20.76 2.067
14 A A   1178 1153 25.0 1.022   1.423 1.446 -0.024 0.984   9.29 3.36 5.92 2.762
15 A A   1143 1125 18.3 1.016   1.726 1.145 0.581 1.507   207.16 0.41 206.75 507.625
16 A A   1139 1102 37.0 1.034   1.142 1.855 -0.713 0.616   19.29 204.51 -185.21 0.094
17 A A   1016 1015 1.2 1.001   1.648 1.652 -0.004 0.998   8.75 14.11 -5.35 0.620
18 A A   982 982 0.5 1.001   1.772 1.681 0.091 1.054   16.85 15.63 1.22 1.078
19 A A   888 908 -20.1 0.978   2.525 2.374 0.152 1.064   11.68 12.01 -0.34 0.972
20 A A   845 853 -7.8 0.991   1.661 1.685 -0.024 0.986   0.50 2.02 -1.52 0.246
21 A A   766 685 81.4 1.119   1.482 3.384 -1.902 0.438   59.86 2.71 57.16 22.129
22 A A   687 673 13.6 1.020   2.806 1.555 1.251 1.804   3.77 50.61 -46.85 0.074
23 A A   670 662 8.0 1.012   5.205 4.691 0.514 1.110   10.38 11.94 -1.56 0.869
24 A A   613 601 11.8 1.020   4.664 3.865 0.799 1.207   6.72 5.78 0.94 1.163
25 A A   534 504 29.6 1.059   3.342 3.094 0.249 1.080   0.31 1.43 -1.12 0.217
26 A A   462 453 9.6 1.021   6.168 5.463 0.706 1.129   4.11 3.59 0.51 1.143
27 A A   352 346 5.1 1.015   5.896 5.883 0.013 1.002   10.81 9.23 1.59 1.172
28 A A   320 339 -18.3 0.946   1.161 1.127 0.035 1.031   125.83 113.56 12.27 1.108
29 A A   247 251 -4.3 0.983   2.375 2.272 0.103 1.045   11.14 6.11 5.03 1.823
30 A A   140 167 -26.9 0.839   2.391 2.755 -0.364 0.868   1.77 2.90 -1.13 0.611
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.