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.