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

Compare vibrational frequencies for two calculations for C4H6OS (4,5-dihydrothiophene-3-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   3694 3549 144.8 1.041   1.067 1.066 0.001 1.001   87.11 59.98 27.13 1.452
2 A A   3084 3110 -26.2 0.992   1.096 1.095 0.001 1.001   7.69 5.29 2.40 1.454
3 A A   2982 3027 -44.6 0.985   1.107 1.107 -0.001 1.000   15.60 6.92 8.68 2.254
4 A A   2928 2960 -31.4 0.989   1.064 1.073 -0.010 0.991   44.03 28.54 15.49 1.543
5 A A   2895 2948 -52.3 0.982   1.104 1.091 0.013 1.012   20.02 5.35 14.67 3.740
6 A A   2868 2901 -32.6 0.989   1.060 1.060 -0.000 1.000   50.10 29.03 21.06 1.725
7 A A   1708 1635 72.8 1.045   6.947 6.204 0.743 1.120   57.46 24.09 33.37 2.385
8 A A   1478 1457 20.3 1.014   1.114 1.113 0.001 1.001   3.16 2.06 1.10 1.532
9 A A   1458 1442 16.1 1.011   1.092 1.091 0.001 1.001   0.92 3.26 -2.34 0.283
10 A A   1368 1328 40.4 1.030   2.391 2.557 -0.166 0.935   119.86 106.93 12.93 1.121
11 A A   1304 1285 18.6 1.015   1.342 1.264 0.078 1.061   33.54 13.04 20.50 2.572
12 A A   1286 1251 34.8 1.028   1.351 1.406 -0.055 0.961   68.89 64.27 4.62 1.072
13 A A   1221 1201 20.0 1.017   1.562 1.761 -0.198 0.887   1.60 0.08 1.52 20.790
14 A A   1174 1154 19.6 1.017   1.295 1.304 -0.009 0.993   23.64 16.91 6.73 1.398
15 A A   1153 1126 27.2 1.024   1.526 1.359 0.167 1.123   102.50 61.92 40.58 1.655
16 A A   1130 1109 21.4 1.019   1.132 1.156 -0.024 0.979   12.67 29.28 -16.60 0.433
17 A A   999 991 8.0 1.008   1.579 1.607 -0.027 0.983   3.41 2.91 0.50 1.173
18 A A   956 972 -15.9 0.984   2.327 2.156 0.171 1.079   1.56 0.97 0.59 1.606
19 A A   891 892 -1.1 0.999   2.469 2.338 0.131 1.056   19.63 19.54 0.09 1.005
20 A A   828 805 23.0 1.029   1.387 2.911 -1.524 0.476   46.75 30.84 15.91 1.516
21 A A   807 793 14.5 1.018   2.618 2.456 0.162 1.066   31.50 0.07 31.43 424.001
22 A A   789 734 55.1 1.075   2.391 1.355 1.036 1.765   2.28 36.12 -33.84 0.063
23 A A   680 677 3.5 1.005   3.629 3.487 0.142 1.041   4.23 2.34 1.89 1.808
24 A A   530 521 9.4 1.018   5.617 5.753 -0.135 0.976   3.70 3.25 0.45 1.138
25 A A   493 482 11.7 1.024   7.051 6.188 0.863 1.139   1.58 1.76 -0.18 0.896
26 A A   449 419 30.5 1.073   2.221 2.270 -0.049 0.979   4.62 10.66 -6.04 0.434
27 A A   369 357 11.2 1.031   4.554 4.466 0.088 1.020   5.95 6.22 -0.27 0.956
28 A A   242 252 -10.2 0.960   5.022 1.332 3.689 3.769   2.06 81.42 -79.37 0.025
29 A A   194 229 -35.3 0.846   1.140 2.933 -1.793 0.389   146.66 42.24 104.41 3.472
30 A A   143 169 -25.5 0.849   1.959 2.156 -0.197 0.909   9.14 8.62 0.52 1.061
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.