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


A = HF/6-31G*
B = MP2/6-31G*

scale factors=0.8985, 0.943
  symmetry   frequency (cm-1)   reduced mass (amu)   IR Intensity (km mol-1)   Raman Activity (Å4/u)
mode number A B   A B diff. ratio   A B diff. ratio   A B diff. ratio   A B diff. ratio
1 A1' A1   2906 2955 -48.9 0.983   1.076 1.104 -0.029 0.974   0.00 0.00 0.00            
2 A1' A1   2877 2934 -57.1 0.981   1.075 1.084 -0.010 0.991   0.00 0.00 0.00            
3 A1' A1   1507 2916 -1409.2 0.517   1.096 1.068 0.028 1.026   0.00 0.00 0.00            
4 A1' A1   1359 1493 -134.1 0.910   1.660 1.095 0.565 1.516   0.00 0.00 0.00            
5 A1' A1   995 1325 -330.2 0.751   2.069 1.691 0.378 1.224   0.00 0.00 0.00            
6 A1' A1   755 1223 -468.0 0.617   4.724 1.155 3.569 4.090   0.00 0.00 0.00            
7 A1' A1   612 1011 -398.3 0.606   6.720 1.929 4.791 3.483   0.00 0.00 0.00            
8 A1" A1   2890 904 1986.5 3.198   1.108 1.496 -0.388 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   910 610 299.8 1.491   1.432 6.396 -4.965 0.224   0.00 0.00 0.00            
11 A1" A1   17i 117 -134.0 -0.142   1.733 1.747 -0.014 0.992   0.00 0.00 0.00            
12 A2' A2   2912 2969 -57.0 0.981   1.106 1.106 0.000 1.000   0.00 10.03 -10.03 0.000          
13 A2' A2   1111 2931 -1819.9 0.379   1.027 1.084 -0.056 0.948   0.00 122.57 -122.57 0.000          
14 A2' A2   773 2909 -2136.3 0.266   1.173 1.063 0.110 1.104   0.00 23.15 -23.15 0.000          
15 A2" A2   2894 1466 1427.2 1.973   1.081 1.080 0.000 1.000   253.73 2.28 251.45 111.285          
16 A2" A2   2868 1332 1536.0 2.153   1.067 1.515 -0.448 0.704   20.26 0.14 20.12 143.690          
17 A2" A2   1480 1100 380.6 1.346   1.085 1.031 0.054 1.052   0.65 0.04 0.61 15.513          
18 A2" A2   1366 967 399.7 1.413   1.476 4.481 -3.005 0.329   1.92 0.88 1.04 2.175          
19 A2" A2   965 788 177.2 1.225   5.791 2.406 3.385 2.407   1.34 0.44 0.90 3.047          
20 A2" A2   766 745 21.5 1.029   2.603 1.275 1.328 2.042   0.42 0.29 0.13 1.439          
21 E' E   2921 2974 -53.0 0.982   1.105 1.105 0.000 1.000   146.80 69.95 76.85 2.099          
22 E' E   2921 2974 -53.0 0.982   1.105 1.105 0.000 1.000   146.80 69.95 76.85 2.099          
23 E' E   2885 2955 -70.1 0.976   1.062 1.105 -0.042 0.962   102.46 10.61 91.86 9.661          
24 E' E   2885 2955 -70.1 0.976   1.062 1.105 -0.042 0.962   102.46 10.61 91.86 9.661          
25 E' E   1488 2919 -1431.3 0.510   1.108 1.063 0.045 1.042   4.49 60.96 -56.47 0.074          
26 E' E   1488 2919 -1431.3 0.510   1.108 1.063 0.045 1.042   4.49 60.96 -56.47 0.074          
27 E' E   1370 2912 -1542.4 0.470   1.397 1.060 0.338 1.319   0.32 3.15 -2.83 0.100          
28 E' E   1370 2912 -1542.4 0.470   1.397 1.060 0.338 1.319   0.32 3.15 -2.83 0.100          
29 E' E   1291 1473 -182.2 0.876   1.680 1.100 0.580 1.528   2.96 8.31 -5.35 0.356          
30 E' E   1291 1473 -182.2 0.876   1.680 1.100 0.580 1.528   2.96 8.31 -5.35 0.356          
31 E' E   1142 1457 -314.6 0.784   1.040 1.078 -0.037 0.965   0.01 0.10 -0.09 0.116          
32 E' E   1142 1457 -314.6 0.784   1.040 1.078 -0.037 0.965   0.01 0.10 -0.09 0.116          
33 E' E   1040 1345 -305.0 0.773   2.127 1.440 0.688 1.478   0.04 0.01 0.03 6.625          
34 E' E   1040 1345 -305.0 0.773   2.127 1.440 0.688 1.478   0.04 0.01 0.03 6.625          
35 E' E   844 1320 -475.6 0.640   1.999 1.738 0.261 1.150   1.35 0.06 1.28 21.170          
36 E' E   844 1320 -475.6 0.640   1.999 1.738 0.261 1.150   1.35 0.06 1.28 21.170          
37 E' E   804 1291 -487.2 0.623   1.569 1.370 0.199 1.145   0.34 0.02 0.32 17.549          
38 E' E   804 1291 -487.2 0.623   1.569 1.370 0.199 1.145   0.34 0.02 0.32 17.549          
39 E' E   361 1267 -906.0 0.285   2.221 1.728 0.493 1.285   0.07 2.11 -2.03 0.034          
40 E' E   361 1267 -906.0 0.285   2.221 1.728 0.493 1.285   0.07 2.11 -2.03 0.034          
41 E" E   2895 1220 1675.1 2.373   1.106 1.173 -0.067 0.943   0.00 0.72 -0.72 0.000          
42 E" E   2895 1220 1675.1 2.373   1.106 1.173 -0.067 0.943   0.00 0.72 -0.72 0.000          
43 E" E   2869 1118 1751.6 2.567   1.061 1.025 0.036 1.035   0.00 0.07 -0.07 0.000          
44 E" E   2869 1118 1751.6 2.567   1.061 1.025 0.036 1.035   0.00 0.07 -0.07 0.000          
45 E" E   1466 1084 381.9 1.352   1.080 1.615 -0.535 0.669   0.00 0.34 -0.34 0.000          
46 E" E   1466 1084 381.9 1.352   1.080 1.615 -0.535 0.669   0.00 0.34 -0.34 0.000          
47 E" E   1344 1053 290.6 1.276   1.822 2.133 -0.311 0.854   0.00 0.17 -0.17 0.000          
48 E" E   1344 1053 290.6 1.276   1.822 2.133 -0.311 0.854   0.00 0.17 -0.17 0.000          
49 E" E   1324 949 374.8 1.395   1.304 1.909 -0.605 0.683   0.00 0.06 -0.06 0.000          
50 E" E   1324 949 374.8 1.395   1.304 1.909 -0.605 0.683   0.00 0.06 -0.06 0.000          
51 E" E   1243 863 379.7 1.440   1.161 2.335 -1.174 0.497   0.00 1.09 -1.09 0.000          
52 E" E   1243 863 379.7 1.440   1.161 2.335 -1.174 0.497   0.00 1.09 -1.09 0.000          
53 E" E   1098 809 288.9 1.357   1.607 1.401 0.206 1.147   0.00 1.14 -1.14 0.000          
54 E" E   1098 809 288.9 1.357   1.607 1.401 0.206 1.147   0.00 1.14 -1.14 0.000          
55 E" E   934 477 456.4 1.956   1.935 3.462 -1.527 0.559   0.00 0.08 -0.08 0.000          
56 E" E   934 477 456.4 1.956   1.935 3.462 -1.527 0.559   0.00 0.08 -0.08 0.000          
57 E" E   491 359 132.2 1.369   3.510 2.165 1.345 1.622   0.00 0.02 -0.02 0.000          
58 E" E   491 359 132.2 1.369   3.510 2.165 1.345 1.622   0.00 0.02 -0.02 0.000          
59 E" E   264 264 0.1 1.000   1.706 1.685 0.022 1.013   0.00 0.01 -0.01 0.000          
60 E" E   264 264 0.1 1.000   1.706 1.685 0.022 1.013   0.00 0.01 -0.01 0.000          
scaled by     0.8985 0.943
19 08 20 15 07

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.