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

Compare vibrational frequencies for two calculations for C8H14 (Bicyclo[2.2.2]octane)

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 A1' A1   2906 2954 -48.5 0.984   1.076 1.104 -0.028 0.974   0.00 0.00 0.00  
2 A1' A1   2877 2934 -56.9 0.981   1.075 1.085 -0.010 0.991   0.00 0.00 0.00  
3 A1' A1   1507 2916 -1408.8 0.517   1.096 1.068 0.028 1.026   0.00 0.00 0.00  
4 A1' A1   1359 1493 -134.2 0.910   1.660 1.095 0.565 1.516   0.00 0.00 0.00  
5 A1' A1   995 1325 -330.4 0.751   2.069 1.690 0.378 1.224   0.00 0.00 0.00  
6 A1' A1   755 1224 -468.2 0.617   4.724 1.155 3.569 4.089   0.00 0.00 0.00  
7 A1' A1   612 1011 -398.5 0.606   6.720 1.929 4.791 3.484   0.00 0.00 0.00  
8 A1" A1   2890 904 1986.2 3.197   1.108 1.495 -0.387 0.741   0.00 0.00 0.00  
9 A1" A1   1243 781 462.1 1.592   1.134 4.367 -3.234 0.260   0.00 0.00 0.00  
10 A1" A1   910 610 299.9 1.491   1.432 6.396 -4.965 0.224   0.00 0.00 0.00  
11 A1" A1   17i 118 -134.2 -0.142   1.733 1.748 -0.015 0.992   0.00 0.00 0.00  
12 A2' A2   2912 2968 -56.4 0.981   1.106 1.106 0.001 1.001   0.00 10.49 -10.49 0.000
13 A2' A2   1111 2931 -1820.0 0.379   1.027 1.084 -0.057 0.948   0.00 120.43 -120.43 0.000
14 A2' A2   773 2908 -2135.9 0.266   1.173 1.063 0.111 1.104   0.00 25.00 -25.00 0.000
15 A2" A2   2894 1466 1427.2 1.973   1.081 1.080 0.000 1.000   253.73 2.27 251.46 111.569
16 A2" A2   2868 1332 1535.9 2.153   1.067 1.514 -0.448 0.704   20.26 0.14 20.12 143.588
17 A2" A2   1480 1100 380.3 1.346   1.085 1.031 0.054 1.052   0.65 0.04 0.61 15.739
18 A2" A2   1366 967 399.7 1.413   1.476 4.476 -3.000 0.330   1.92 0.88 1.04 2.175
19 A2" A2   965 788 177.4 1.225   5.791 2.405 3.385 2.407   1.34 0.44 0.90 3.060
20 A2" A2   766 745 21.2 1.029   2.603 1.276 1.328 2.041   0.42 0.29 0.13 1.432
21 E' E   2921 2974 -52.3 0.982   1.105 1.105 0.000 1.000   146.80 69.95 76.86 2.099
22 E' E   2885 2954 -69.6 0.976   1.062 1.105 -0.042 0.962   102.46 10.96 91.50 9.350
23 E' E   1488 2919 -1430.6 0.510   1.108 1.063 0.045 1.042   4.49 60.79 -56.30 0.074
24 E' E   1370 2911 -1541.8 0.470   1.397 1.060 0.338 1.319   0.32 3.28 -2.96 0.096
25 E' E   1291 1473 -182.2 0.876   1.680 1.100 0.580 1.528   2.96 8.32 -5.35 0.356
26 E' E   1142 1457 -314.6 0.784   1.040 1.078 -0.037 0.965   0.01 0.10 -0.09 0.116
27 E' E   1040 1345 -305.0 0.773   2.127 1.439 0.688 1.478   0.04 0.01 0.03 6.509
28 E' E   844 1319 -475.5 0.640   1.999 1.735 0.264 1.152   1.35 0.06 1.28 20.907
29 E' E   804 1291 -487.3 0.623   1.569 1.370 0.199 1.145   0.34 0.02 0.32 18.210
30 E' E   361 1267 -906.0 0.285   2.221 1.727 0.494 1.286   0.07 2.11 -2.04 0.034
31 E" E   2895 1220 1675.1 2.373   1.106 1.174 -0.067 0.943   0.00 0.72 -0.72 0.000
32 E" E   2869 1118 1751.6 2.567   1.061 1.025 0.036 1.035   0.00 0.07 -0.07 0.000
33 E" E   1466 1084 381.9 1.352   1.080 1.615 -0.535 0.669   0.00 0.34 -0.34 0.000
34 E" E   1344 1053 290.6 1.276   1.822 2.135 -0.314 0.853   0.00 0.17 -0.17 0.000
35 E" E   1324 949 375.0 1.395   1.304 1.909 -0.605 0.683   0.00 0.06 -0.06 0.000
36 E" E   1243 863 379.6 1.440   1.161 2.331 -1.169 0.498   0.00 1.09 -1.09 0.000
37 E" E   1098 809 288.7 1.357   1.607 1.402 0.205 1.146   0.00 1.13 -1.13 0.000
38 E" E   934 477 456.4 1.956   1.935 3.461 -1.526 0.559   0.00 0.08 -0.08 0.000
39 E" E   491 359 132.2 1.369   3.510 2.165 1.345 1.621   0.00 0.02 -0.02 0.000
40 E" E   264 264 0.0 1.000   1.706 1.686 0.021 1.012   0.00 0.01 -0.01 0.000
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.