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

Compare vibrational frequencies for two calculations for H2OCH3OCH3 (water dimethylether dimer)

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   3740 3655 85.1 1.023   1.080 1.076 0.003 1.003   133.56 105.85 27.71 1.262
2 A A   3626 3494 131.4 1.038   1.049 1.050 -0.002 0.998   185.14 231.13 -45.99 0.801
3 A A   2987 3057 -69.8 0.977   1.100 1.102 -0.002 0.999   29.33 10.78 18.54 2.720
4 A A   2976 3041 -65.0 0.979   1.100 1.102 -0.002 0.998   42.01 20.48 21.54 2.052
5 A A   2912 2971 -58.6 0.980   1.106 1.108 -0.002 0.998   132.60 13.70 118.90 9.680
6 A A   2910 2964 -54.2 0.982   1.107 1.106 0.000 1.000   15.99 82.31 -66.32 0.194
7 A A   2870 2901 -31.2 0.989   1.037 1.035 0.002 1.002   63.02 45.36 17.67 1.389
8 A A   2858 2894 -36.7 0.987   1.035 1.033 0.002 1.001   46.38 39.30 7.08 1.180
9 A A   1662 1665 -2.3 0.999   1.079 1.078 0.001 1.001   97.12 73.44 23.68 1.323
10 A A   1499 1488 10.6 1.007   1.091 1.061 0.030 1.029   0.24 0.97 -0.73 0.245
11 A A   1484 1474 10.3 1.007   1.058 1.054 0.004 1.003   7.93 11.90 -3.98 0.666
12 A A   1483 1469 14.4 1.010   1.060 1.055 0.004 1.004   9.06 13.11 -4.06 0.691
13 A A   1482 1459 23.0 1.016   1.117 1.062 0.055 1.052   2.78 0.07 2.71 39.159
14 A A   1473 1453 19.8 1.014   1.047 1.146 -0.099 0.913   0.10 0.63 -0.53 0.154
15 A A   1449 1423 25.9 1.018   1.130 1.125 0.005 1.005   12.89 4.88 8.02 2.643
16 A A   1263 1227 36.0 1.029   1.593 1.550 0.043 1.028   12.97 3.85 9.11 3.364
17 A A   1205 1161 44.7 1.038   3.075 1.728 1.348 1.780   159.11 45.49 113.62 3.498
18 A A   1183 1156 26.9 1.023   1.343 1.875 -0.532 0.716   13.05 54.79 -41.74 0.238
19 A A   1150 1125 25.9 1.023   1.211 1.201 0.011 1.009   0.00 0.03 -0.02 0.101
20 A A   1105 1080 25.0 1.023   1.687 1.805 -0.118 0.935   50.62 39.56 11.06 1.280
21 A A   930 906 24.8 1.027   3.740 4.155 -0.415 0.900   56.98 46.30 10.67 1.231
22 A A   523 615 -91.9 0.851   1.039 1.037 0.003 1.003   177.07 183.03 -5.97 0.967
23 A A   401 404 -3.6 0.991   2.360 2.341 0.019 1.008   5.10 5.22 -0.12 0.977
24 A A   261 308 -46.8 0.848   1.213 1.135 0.077 1.068   80.87 89.87 -9.00 0.900
25 A A   229 249 -20.4 0.918   1.153 1.295 -0.142 0.890   40.78 26.35 14.43 1.547
26 A A   189 198 -8.8 0.955   1.031 1.035 -0.004 0.996   0.41 0.47 -0.06 0.878
27 A A   130 162 -31.3 0.806   2.907 3.347 -0.440 0.869   30.94 17.52 13.42 1.766
28 A A   123 153 -29.9 0.804   1.262 1.138 0.124 1.109   99.81 108.96 -9.15 0.916
29 A A   49 83 -34.3 0.588   2.828 2.988 -0.160 0.947   9.69 11.38 -1.69 0.851
30 A A   28 23 5.1 1.224   2.330 2.283 0.047 1.021   2.59 4.16 -1.57 0.622
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.