III.G.7. (XIII.B.3.) (XIII.D.5.) |
Compare vibrational frequencies for two calculations for PF6 (Hexafluorophosphate neutral)
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 | 902 | 898 | 3.7 | 1.004 | 22.913 | 23.410 | -0.497 | 0.979 | 329.13 | 321.57 | 7.56 | 1.024 | |||
2 | A1 | A1 | 729 | 733 | -4.2 | 0.994 | 19.317 | 19.092 | 0.226 | 1.012 | 22.26 | 8.52 | 13.74 | 2.613 | |||
3 | A1 | A1 | 584 | 641 | -57.0 | 0.911 | 19.065 | 19.011 | 0.054 | 1.003 | 9.76 | 0.21 | 9.55 | 46.692 | |||
4 | A1 | A1 | 518 | 510 | 7.5 | 1.015 | 21.356 | 21.337 | 0.020 | 1.001 | 123.71 | 101.73 | 21.98 | 1.216 | |||
5 | A1 | A1 | 406 | 402 | 4.2 | 1.010 | 19.042 | 19.003 | 0.040 | 1.002 | 2.67 | 0.26 | 2.41 | 10.195 | |||
6 | A1 | A1 | 280 | 268 | 11.7 | 1.044 | 19.007 | 19.003 | 0.004 | 1.000 | 0.10 | 0.00 | 0.10 | 20.938 | |||
7 | A2 | A2 | 441 | 426 | 15.2 | 1.036 | 18.998 | 18.998 | 0.000 | 1.000 | 0.00 | 0.00 | 0.00 | ||||
8 | A2 | A2 | 297 | 294 | 2.9 | 1.010 | 18.998 | 18.998 | 0.000 | 1.000 | 0.00 | 0.00 | 0.00 | ||||
9 | B1 | B1 | 1001 | 984 | 17.5 | 1.018 | 24.442 | 24.467 | -0.024 | 0.999 | 404.94 | 339.65 | 65.30 | 1.192 | |||
10 | B1 | B1 | 501 | 483 | 17.6 | 1.036 | 20.349 | 20.371 | -0.023 | 0.999 | 46.09 | 39.28 | 6.81 | 1.173 | |||
11 | B1 | B1 | 434 | 422 | 11.4 | 1.027 | 19.253 | 19.217 | 0.036 | 1.002 | 2.93 | 2.17 | 0.77 | 1.354 | |||
12 | B2 | B2 | 2638 | 12109 | -9470.6 | 0.218 | 23.935 | 23.462 | 0.473 | 1.020 | 119102.10 | 0.00 | 119102.10 | ||||
13 | B2 | B2 | 824 | 822 | 2.3 | 1.003 | 19.871 | 20.182 | -0.312 | 0.985 | 60.38 | 17.99 | 42.39 | 3.357 | |||
14 | B2 | B2 | 480 | 469 | 11.1 | 1.024 | 19.982 | 19.995 | -0.013 | 0.999 | 15.96 | 23.07 | -7.11 | 0.692 | |||
15 | B2 | B2 | 208 | 194 | 13.3 | 1.068 | 19.054 | 19.065 | -0.011 | 0.999 | 0.04 | 0.01 | 0.03 | 5.735 | |||
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.