Compare vibrational frequencies for two calculations
for B4H10 (Tetraborane(10))
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 |
|
2540 |
2622 |
-82.0 |
0.969 |
|
1.121 |
1.101 |
0.020 |
1.018 |
|
196.14 |
68.86 |
127.29 |
2.849 |
|
|
|
|
|
2 |
A1 |
A1 |
|
2526 |
2600 |
-73.8 |
0.972 |
|
1.105 |
1.123 |
-0.017 |
0.984 |
|
14.07 |
37.02 |
-22.95 |
0.380 |
|
|
|
|
|
3 |
A1 |
A1 |
|
2456 |
2509 |
-53.3 |
0.979 |
|
1.048 |
1.053 |
-0.005 |
0.995 |
|
62.01 |
43.27 |
18.74 |
1.433 |
|
|
|
|
|
4 |
A1 |
A1 |
|
2150 |
2194 |
-44.0 |
0.980 |
|
1.060 |
1.063 |
-0.003 |
0.998 |
|
55.98 |
10.22 |
45.76 |
5.478 |
|
|
|
|
|
5 |
A1 |
A1 |
|
1503 |
1536 |
-33.1 |
0.978 |
|
1.053 |
1.033 |
0.020 |
1.020 |
|
22.53 |
9.47 |
13.06 |
2.378 |
|
|
|
|
|
6 |
A1 |
A1 |
|
1147 |
1155 |
-8.9 |
0.992 |
|
1.100 |
1.104 |
-0.005 |
0.996 |
|
21.44 |
9.35 |
12.09 |
2.294 |
|
|
|
|
|
7 |
A1 |
A1 |
|
1022 |
1004 |
18.3 |
1.018 |
|
1.083 |
1.149 |
-0.066 |
0.943 |
|
0.11 |
3.26 |
-3.15 |
0.034 |
|
|
|
|
|
8 |
A1 |
A1 |
|
822 |
842 |
-19.5 |
0.977 |
|
1.824 |
2.387 |
-0.563 |
0.764 |
|
4.08 |
0.01 |
4.07 |
523.244 |
|
|
|
|
|
9 |
A1 |
A1 |
|
743 |
793 |
-50.1 |
0.937 |
|
3.003 |
2.163 |
0.840 |
1.388 |
|
0.17 |
1.08 |
-0.91 |
0.161 |
|
|
|
|
|
10 |
A1 |
A1 |
|
647 |
682 |
-34.5 |
0.949 |
|
1.177 |
1.112 |
0.066 |
1.059 |
|
3.55 |
0.00 |
3.55 |
2732.077 |
|
|
|
|
|
11 |
A1 |
A1 |
|
482 |
575 |
-93.4 |
0.838 |
|
3.932 |
4.264 |
-0.332 |
0.922 |
|
0.01 |
0.12 |
-0.11 |
0.120 |
|
|
|
|
|
12 |
A1 |
A1 |
|
209 |
226 |
-16.9 |
0.925 |
|
1.747 |
1.708 |
0.039 |
1.023 |
|
4.91 |
7.76 |
-2.85 |
0.632 |
|
|
|
|
|
13 |
A2 |
A2 |
|
2152 |
2240 |
-88.0 |
0.961 |
|
1.065 |
1.067 |
-0.002 |
0.998 |
|
0.00 |
0.00 |
0.00 |
|
|
|
|
|
|
14 |
A2 |
A2 |
|
1401 |
1445 |
-44.0 |
0.970 |
|
1.013 |
1.028 |
-0.016 |
0.985 |
|
0.00 |
0.00 |
0.00 |
|
|
|
|
|
|
15 |
A2 |
A2 |
|
1073 |
1076 |
-2.6 |
0.998 |
|
1.026 |
1.010 |
0.016 |
1.016 |
|
0.00 |
0.00 |
0.00 |
|
|
|
|
|
|
16 |
A2 |
A2 |
|
1001 |
1004 |
-3.1 |
0.997 |
|
1.137 |
1.145 |
-0.008 |
0.993 |
|
0.00 |
0.00 |
0.00 |
|
|
|
|
|
|
17 |
A2 |
A2 |
|
848 |
912 |
-64.2 |
0.930 |
|
1.616 |
1.464 |
0.152 |
1.104 |
|
0.00 |
0.00 |
0.00 |
|
|
|
|
|
|
18 |
A2 |
A2 |
|
586 |
678 |
-92.1 |
0.864 |
|
2.439 |
2.856 |
-0.417 |
0.854 |
|
0.00 |
0.00 |
0.00 |
|
|
|
|
|
|
19 |
A2 |
A2 |
|
389 |
420 |
-30.8 |
0.927 |
|
1.067 |
1.071 |
-0.004 |
0.997 |
|
0.00 |
0.00 |
0.00 |
|
|
|
|
|
|
20 |
B1 |
B1 |
|
2521 |
2615 |
-94.7 |
0.964 |
|
1.095 |
1.098 |
-0.003 |
0.998 |
|
44.77 |
25.53 |
19.24 |
1.753 |
|
|
|
|
|
21 |
B1 |
B1 |
|
2130 |
2202 |
-71.3 |
0.968 |
|
1.062 |
1.065 |
-0.003 |
0.997 |
|
11.09 |
17.92 |
-6.83 |
0.619 |
|
|
|
|
|
22 |
B1 |
B1 |
|
1483 |
1492 |
-8.8 |
0.994 |
|
1.069 |
1.066 |
0.003 |
1.003 |
|
117.92 |
49.42 |
68.50 |
2.386 |
|
|
|
|
|
23 |
B1 |
B1 |
|
1102 |
1091 |
11.0 |
1.010 |
|
1.039 |
1.063 |
-0.024 |
0.977 |
|
13.36 |
9.32 |
4.04 |
1.434 |
|
|
|
|
|
24 |
B1 |
B1 |
|
996 |
995 |
0.7 |
1.001 |
|
1.123 |
1.129 |
-0.006 |
0.995 |
|
99.29 |
54.12 |
45.17 |
1.835 |
|
|
|
|
|
25 |
B1 |
B1 |
|
879 |
905 |
-25.8 |
0.972 |
|
1.070 |
1.096 |
-0.026 |
0.976 |
|
19.72 |
12.73 |
6.99 |
1.549 |
|
|
|
|
|
26 |
B1 |
B1 |
|
765 |
748 |
17.0 |
1.023 |
|
1.777 |
1.764 |
0.012 |
1.007 |
|
0.02 |
0.36 |
-0.34 |
0.055 |
|
|
|
|
|
27 |
B1 |
B1 |
|
515 |
576 |
-61.0 |
0.894 |
|
3.150 |
2.810 |
0.341 |
1.121 |
|
47.85 |
20.30 |
27.55 |
2.358 |
|
|
|
|
|
28 |
B2 |
B2 |
|
2535 |
2601 |
-65.6 |
0.975 |
|
1.128 |
1.123 |
0.004 |
1.004 |
|
89.08 |
69.41 |
19.66 |
1.283 |
|
|
|
|
|
29 |
B2 |
B2 |
|
2451 |
2507 |
-55.4 |
0.978 |
|
1.047 |
1.052 |
-0.005 |
0.995 |
|
98.64 |
68.78 |
29.85 |
1.434 |
|
|
|
|
|
30 |
B2 |
B2 |
|
2156 |
2221 |
-64.7 |
0.971 |
|
1.072 |
1.074 |
-0.001 |
0.999 |
|
308.22 |
105.01 |
203.21 |
2.935 |
|
|
|
|
|
31 |
B2 |
B2 |
|
1267 |
1300 |
-33.0 |
0.975 |
|
1.087 |
1.071 |
0.016 |
1.015 |
|
1.84 |
3.20 |
-1.36 |
0.575 |
|
|
|
|
|
32 |
B2 |
B2 |
|
1130 |
1138 |
-8.2 |
0.993 |
|
1.102 |
1.113 |
-0.011 |
0.990 |
|
80.91 |
38.90 |
42.01 |
2.080 |
|
|
|
|
|
33 |
B2 |
B2 |
|
935 |
931 |
4.3 |
1.005 |
|
1.238 |
1.141 |
0.096 |
1.084 |
|
24.25 |
22.41 |
1.84 |
1.082 |
|
|
|
|
|
34 |
B2 |
B2 |
|
814 |
870 |
-56.1 |
0.936 |
|
1.237 |
1.253 |
-0.016 |
0.987 |
|
108.53 |
20.70 |
87.84 |
5.244 |
|
|
|
|
|
35 |
B2 |
B2 |
|
380 |
526 |
-146.6 |
0.721 |
|
1.120 |
3.379 |
-2.259 |
0.331 |
|
11.37 |
11.54 |
-0.17 |
0.985 |
|
|
|
|
|
36 |
B2 |
B2 |
|
222 |
369 |
-147.3 |
0.601 |
|
2.342 |
1.048 |
1.294 |
2.235 |
|
0.00 |
2.71 |
-2.71 |
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.