III.G.7. (XIII.B.3.) (XIII.D.5.) |
Compare vibrational frequencies for two calculations for C2H2N4 (sym-tetrazine)
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 | Ag | Ag | 3097 | 3089 | 7.9 | 1.003 | 1.097 | 1.094 | 0.002 | 1.002 | 0.00 | 0.00 | 0.00 | ||||
2 | Ag | Ag | 1557 | 1360 | 197.4 | 1.145 | 12.177 | 11.587 | 0.590 | 1.051 | 0.00 | 0.00 | 0.00 | ||||
3 | Ag | Ag | 1058 | 957 | 101.4 | 1.106 | 8.759 | 9.051 | -0.292 | 0.968 | 0.00 | 0.00 | 0.00 | ||||
4 | Ag | Ag | 741 | 706 | 35.3 | 1.050 | 9.072 | 9.275 | -0.204 | 0.978 | 0.00 | 0.00 | 0.00 | ||||
5 | Au | Au | 405 | 319 | 86.7 | 1.272 | 14.003 | 14.003 | 0.000 | 1.000 | 0.00 | 0.00 | 0.00 | ||||
6 | B1u | B1u | 3095 | 3089 | 6.5 | 1.002 | 1.096 | 1.095 | 0.001 | 1.001 | 9.27 | 4.52 | 4.75 | 2.050 | |||
7 | B1u | B1u | 1240 | 1160 | 79.7 | 1.069 | 8.349 | 7.725 | 0.624 | 1.081 | 79.95 | 64.42 | 15.53 | 1.241 | |||
8 | B1u | B1u | 1070 | 1043 | 26.3 | 1.025 | 11.300 | 12.855 | -1.555 | 0.879 | 6.42 | 0.06 | 6.36 | 110.491 | |||
9 | B2g | B2g | 991 | 924 | 66.9 | 1.072 | 1.332 | 1.246 | 0.086 | 1.069 | 0.00 | 0.00 | 0.00 | ||||
10 | B2g | B2g | 807 | 753 | 53.3 | 1.071 | 5.590 | 7.726 | -2.136 | 0.724 | 0.00 | 0.00 | 0.00 | ||||
11 | B2u | B2u | 1480 | 1399 | 81.2 | 1.058 | 2.113 | 1.655 | 0.458 | 1.277 | 0.99 | 6.91 | -5.92 | 0.143 | |||
12 | B2u | B2u | 1145 | 1156 | -11.6 | 0.990 | 1.748 | 4.160 | -2.412 | 0.420 | 23.59 | 0.39 | 23.20 | 61.010 | |||
13 | B2u | B2u | 796 | 1018 | -221.4 | 0.782 | 13.252 | 3.621 | 9.631 | 3.660 | 99.92 | 29.56 | 70.36 | 3.381 | |||
14 | B3g | B3g | 1610 | 1471 | 139.2 | 1.095 | 6.512 | 4.629 | 1.883 | 1.407 | 0.00 | 0.00 | 0.00 | ||||
15 | B3g | B3g | 1302 | 1265 | 36.7 | 1.029 | 1.188 | 1.281 | -0.093 | 0.927 | 0.00 | 0.00 | 0.00 | ||||
16 | B3g | B3g | 635 | 602 | 32.9 | 1.055 | 12.352 | 12.313 | 0.039 | 1.003 | 0.00 | 0.00 | 0.00 | ||||
17 | B3u | B3u | 930 | 868 | 61.7 | 1.071 | 1.342 | 1.343 | -0.001 | 0.999 | 1.17 | 1.47 | -0.30 | 0.798 | |||
18 | B3u | B3u | 368 | 250 | 118.1 | 1.473 | 3.287 | 3.279 | 0.007 | 1.002 | 57.79 | 57.51 | 0.29 | 1.005 | |||
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.