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.