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

Compare vibrational frequencies for two calculations for C3H6O2 (1,3-Dioxolane)

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   2966 3019 -53.1 0.982   1.095 1.104 -0.009 0.992   30.16 32.48 -2.32 0.929
2 A A   2903 3013 -110.5 0.963   1.056 1.100 -0.043 0.961   90.30 14.28 76.01 6.322
3 A A   2885 2963 -77.4 0.974   1.073 1.118 -0.045 0.960   57.39 63.24 -5.85 0.908
4 A A   1548 2919 -1370.9 0.530   1.106 1.063 0.043 1.040   10.73 60.55 -49.82 0.177
5 A A   1510 2914 -1403.8 0.518   1.112 1.069 0.043 1.040   4.24 1.47 2.77 2.880
6 A A   1382 2908 -1526.5 0.475   1.397 1.054 0.342 1.325   16.27 109.18 -92.91 0.149
7 A A   1237 1523 -286.4 0.812   1.169 1.102 0.068 1.061   9.02 6.36 2.66 1.418
8 A A   1215 1485 -270.9 0.818   1.316 1.111 0.206 1.185   85.10 1.74 83.35 48.852
9 A A   1168 1480 -312.2 0.789   2.611 1.094 1.517 2.387   207.83 1.28 206.54 161.782
10 A A   1139 1379 -240.4 0.826   1.863 1.291 0.573 1.444   31.94 9.21 22.73 3.467
11 A A   962 1339 -377.1 0.718   4.418 1.346 3.072 3.283   2.18 9.69 -7.51 0.225
12 A A   927 1293 -366.3 0.717   2.401 1.230 1.171 1.952   8.28 0.04 8.23 192.904
13 A A   724 1212 -488.1 0.597   8.216 1.239 6.977 6.632   0.37 6.76 -6.38 0.055
14 A A   235 1182 -946.7 0.199   2.094 1.177 0.917 1.778   0.61 3.19 -2.58 0.190
15 B A   2972 1167 1805.4 2.547   1.104 1.265 -0.161 0.873   68.57 53.16 15.41 1.290
16 B A   2941 1120 1821.0 2.626   1.116 1.779 -0.662 0.628   87.59 22.54 65.05 3.886
17 B A   2890 1116 1774.3 2.590   1.065 1.504 -0.439 0.708   89.13 18.18 70.95 4.902
18 B A   1501 1101 399.7 1.363   1.101 3.164 -2.063 0.348   0.72 138.75 -138.03 0.005
19 B A   1435 1042 393.7 1.378   1.330 5.304 -3.974 0.251   23.96 35.01 -11.06 0.684
20 B A   1339 936 403.5 1.431   1.234 2.457 -1.223 0.502   0.46 0.55 -0.09 0.841
21 B A   1217 929 288.1 1.310   1.185 2.704 -1.519 0.438   7.88 46.12 -38.24 0.171
22 B A   1146 926 220.3 1.238   1.596 3.944 -2.348 0.405   33.90 8.06 25.84 4.208
23 B A   1104 879 225.5 1.257   5.148 2.174 2.975 2.368   56.88 34.22 22.67 1.662
24 B A   962 688 274.0 1.398   2.772 7.761 -4.989 0.357   65.75 0.30 65.44 217.411
25 B A   889 612 277.0 1.453   1.872 2.202 -0.330 0.850   21.26 5.41 15.85 3.932
26 B A   636 279 356.7 2.279   2.198 2.080 0.118 1.057   5.92 0.93 4.99 6.340
27 B A   17 25 -8.1 0.675   2.401 2.404 -0.003 0.999   20.85 19.90 0.95 1.048
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.