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Compare vibrational frequencies for two calculations for B12H12-- (Dodecahydrododecaborate(2-))


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 A1g A1g   2394 2476 -82.1 0.967   1.102 1.105 -0.003 0.997   0.00 0.00 0.00     669.04 645.02 24.02 1.037
2 A1g A1g   716 2433 -1717.8 0.294   1.669 1.096 0.573 1.522   0.00 0.00 0.00     7.53 169.81 -162.28 0.044
3 A1g A1g   679 739 -59.8 0.919   5.693 1.470 4.224 3.874   0.00 0.00 0.00     111.17 10.68 100.49 10.411
4 A2u A1g   1044 723 321.2 1.444   1.589 5.611 -4.022 0.283   76.97 0.00 76.97     0.00 100.41 -100.41 0.000
5 A2u A1g   730 555 174.9 1.315   5.973 5.258 0.715 1.136   0.00 0.00 0.00     0.00 3.63 -3.63 0.000
6 A2u A1u   730 902 -171.8 0.809   5.973 1.171 4.801 5.099   0.00 0.00 0.00     0.00 0.00 0.00  
7 A2u A1u   730 520 209.4 1.402   5.973 4.359 1.614 1.370   0.00 0.00 0.00     0.00 0.00 0.00  
8 A2u A2g   659 892 -232.7 0.739   2.163 1.248 0.915 1.733   10.06 0.00 10.06     0.00 0.00 0.00  
9 E1g A2u   923 2449 -1525.1 0.377   2.066 1.103 0.963 1.874   0.00 895.05 -895.05 0.000   14.40 0.00 14.40  
10 E1g A2u   923 2428 -1505.0 0.380   2.066 1.094 0.971 1.888   0.00 0.00 0.00     14.40 0.00 14.40  
11 E1u A2u   1044 1024 20.5 1.020   1.589 1.754 -0.165 0.906   76.96 42.37 34.60 1.817   0.00 0.00 0.00  
12 E1u A2u   1044 726 318.2 1.438   1.589 5.907 -4.318 0.269   76.96 0.00 76.96     0.00 0.00 0.00  
13 E1u A2u   844 726 118.1 1.163   1.589 5.907 -4.318 0.269   0.00 0.00 0.00     0.00 0.00 0.00  
14 E1u A2u   844 726 118.1 1.163   1.589 5.907 -4.318 0.269   0.00 0.00 0.00     0.00 0.00 0.00  
15 E1u A2u   659 683 -24.1 0.965   2.163 1.913 0.249 1.130   10.06 6.16 3.89 1.632   0.00 0.00 0.00  
16 E1u E1g   659 2433 -1774.3 0.271   2.163 1.096 1.066 1.973   10.06 0.00 10.06     0.00 169.81 -169.81 0.000
17 E2u E1g   844 2433 -1589.5 0.347   1.589 1.096 0.492 1.449   0.00 0.00 0.00     0.00 169.81 -169.81 0.000
18 E2u E1g   844 918 -74.3 0.919   1.589 2.609 -1.020 0.609   0.00 0.00 0.00     0.00 13.42 -13.42 0.000
19 Zz E1g   2356 918 1437.6 2.566   1.102 2.609 -1.508 0.422   1338.83 0.00 1338.83     0.00 13.42 -13.42 0.000
20 Zz E1g   2356 892 1464.0 2.642   1.102 1.248 -0.146 0.883   1338.83 0.00 1338.83     0.00 0.00 0.00  
21 Zz E1g   2356 892 1464.0 2.642   1.102 1.248 -0.146 0.883   1338.83 0.00 1338.83     0.00 0.00 0.00  
22 Zz E1g   2335 739 1595.7 3.159   1.095 1.470 -0.375 0.745   0.00 0.00 0.00     185.35 10.68 174.67 17.358
23 Zz E1g   2335 739 1595.7 3.159   1.095 1.470 -0.375 0.745   0.00 0.00 0.00     185.35 10.68 174.67 17.358
24 Zz E1g   2335 646 1689.2 3.616   1.095 2.613 -1.519 0.419   0.00 0.00 0.00     185.35 0.00 185.35  
25 Zz E1g   2335 646 1689.2 3.616   1.095 2.613 -1.519 0.419   0.00 0.00 0.00     185.35 0.00 185.35  
26 Zz E1g   2335 555 1780.1 4.208   1.095 5.258 -4.163 0.208   0.00 0.00 0.00     185.35 3.63 181.71 51.000
27 Zz E1g   2328 555 1773.2 4.196   1.092 5.258 -4.166 0.208   0.00 0.00 0.00     0.00 3.63 -3.63 0.000
28 Zz E1u   2328 2449 -120.5 0.951   1.092 1.103 -0.010 0.990   0.00 895.05 -895.05 0.000   0.00 0.00 0.00  
29 Zz E1u   2328 2449 -120.5 0.951   1.092 1.103 -0.010 0.990   0.00 895.05 -895.05 0.000   0.00 0.00 0.00  
30 Zz E1u   936 1024 -87.7 0.914   1.246 1.754 -0.508 0.710   0.00 42.37 -42.37 0.000   0.00 0.00 0.00  
31 Zz E1u   936 1024 -87.7 0.914   1.246 1.754 -0.508 0.710   0.00 42.37 -42.37 0.000   0.00 0.00 0.00  
32 Zz E1u   936 902 34.3 1.038   1.246 1.171 0.074 1.063   0.00 0.00 0.00     0.00 0.00 0.00  
33 Zz E1u   923 902 22.0 1.024   2.066 1.171 0.894 1.764   0.00 0.00 0.00     14.40 0.00 14.40  
34 Zz E1u   923 838 85.5 1.102   2.066 2.208 -0.142 0.936   0.00 0.00 0.00     14.40 0.00 14.40  
35 Zz E1u   923 838 85.5 1.102   2.066 2.208 -0.142 0.936   0.00 0.00 0.00     14.40 0.00 14.40  
36 Zz E1u   923 730 192.8 1.264   1.410 1.587 -0.177 0.889   0.00 0.00 0.00     0.00 0.00 0.00  
37 Zz E1u   923 730 192.8 1.264   1.410 1.587 -0.177 0.889   0.00 0.00 0.00     0.00 0.00 0.00  
38 Zz E1u   923 683 239.5 1.351   1.410 1.913 -0.503 0.737   0.00 6.16 -6.16 0.000   0.00 0.00 0.00  
39 Zz E1u   923 683 239.5 1.351   1.410 1.913 -0.503 0.737   0.00 6.16 -6.16 0.000   0.00 0.00 0.00  
40 Zz E1u   922 520 401.3 1.771   1.164 4.359 -3.195 0.267   0.00 0.00 0.00     0.00 0.00 0.00  
41 Zz E1u   922 520 401.3 1.771   1.164 4.359 -3.195 0.267   0.00 0.00 0.00     0.00 0.00 0.00  
42 Zz E2g   922 2433 -1511.8 0.379   1.164 1.096 0.067 1.061   0.00 0.00 0.00     0.00 169.81 -169.81 0.000
43 Zz E2g   922 2433 -1511.8 0.379   1.164 1.096 0.067 1.061   0.00 0.00 0.00     0.00 169.81 -169.81 0.000
44 Zz E2g   922 739 182.4 1.247   1.164 1.470 -0.306 0.792   0.00 0.00 0.00     0.00 10.68 -10.68 0.000
45 Zz E2g   716 739 -23.7 0.968   1.669 1.470 0.200 1.136   0.00 0.00 0.00     7.53 10.68 -3.15 0.705
46 Zz E2g   716 646 69.9 1.108   1.669 2.613 -0.944 0.639   0.00 0.00 0.00     7.53 0.00 7.53  
47 Zz E2g   716 646 69.9 1.108   1.669 2.613 -0.944 0.639   0.00 0.00 0.00     7.53 0.00 7.53  
48 Zz E2g   716 555 160.8 1.290   1.669 5.258 -3.589 0.317   0.00 0.00 0.00     7.53 3.63 3.89 2.071
49 Zz E2g   697 555 142.2 1.256   2.204 5.258 -3.054 0.419   0.00 0.00 0.00     0.00 3.63 -3.63 0.000
50 Zz E2u   697 2428 -1731.4 0.287   2.204 1.094 1.110 2.014   0.00 0.00 0.00     0.00 0.00 0.00  
51 Zz E2u   697 2428 -1731.4 0.287   2.204 1.094 1.110 2.014   0.00 0.00 0.00     0.00 0.00 0.00  
52 Zz E2u   697 902 -204.5 0.773   2.204 1.171 1.033 1.882   0.00 0.00 0.00     0.00 0.00 0.00  
53 Zz E2u   632 902 -269.4 0.701   2.674 1.171 1.503 2.283   0.00 0.00 0.00     0.00 0.00 0.00  
54 Zz E2u   632 838 -205.9 0.754   2.674 2.208 0.466 1.211   0.00 0.00 0.00     0.00 0.00 0.00  
55 Zz E2u   632 838 -205.9 0.754   2.674 2.208 0.466 1.211   0.00 0.00 0.00     0.00 0.00 0.00  
56 Zz E2u   632 730 -97.7 0.866   2.674 1.587 1.087 1.685   0.00 0.00 0.00     0.00 0.00 0.00  
57 Zz E2u   542 730 -187.7 0.743   5.904 1.587 4.317 3.721   0.00 0.00 0.00     4.10 0.00 4.10  
58 Zz E2u   542 520 21.8 1.042   5.904 4.359 1.545 1.354   0.00 0.00 0.00     4.10 0.00 4.10  
59 Zz E2u   542 520 21.8 1.042   5.904 4.359 1.545 1.354   0.00 0.00 0.00     4.10 0.00 4.10  
60 Zz Zz   542 918 -376.1 0.590   5.904 2.609 3.295 2.263   0.00 0.00 0.00     4.10 13.42 -9.32 0.306
61 Zz Zz   542 918 -376.1 0.590   5.904 2.609 3.295 2.263   0.00 0.00 0.00     4.10 13.42 -9.32 0.306
62 Zz Zz   493 918 -425.2 0.537   4.471 2.609 1.862 1.714   0.00 0.00 0.00     0.00 13.42 -13.42 0.000
63 Zz Zz   493 888 -394.9 0.555   4.471 1.428 3.043 3.132   0.00 0.00 0.00     0.00 0.00 0.00  
64 Zz Zz   493 888 -394.9 0.555   4.471 1.428 3.043 3.132   0.00 0.00 0.00     0.00 0.00 0.00  
65 Zz Zz   493 888 -394.9 0.555   4.471 1.428 3.043 3.132   0.00 0.00 0.00     0.00 0.00 0.00  
66 Zz Zz   493 888 -394.9 0.555   4.471 1.428 3.043 3.132   0.00 0.00 0.00     0.00 0.00 0.00  
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.