III.G.7. (XIII.B.3.) (XIII.D.5.) |
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) | ||||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
mode number | A | B | 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 |
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.