III.G.7. (XIII.B.3.) (XIII.D.5.) |
Compare vibrational frequencies for two calculations for O3 (Ozone)
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 | 1382 | 1106 | 275.3 | 1.249 | 15.995 | 15.995 | 0.000 | 1.000 | 0.30 | 1.47 | -1.18 | 0.202 | |||
2 | A1 | A1 | 763 | 686 | 77.4 | 1.113 | 15.995 | 15.995 | 0.000 | 1.000 | 12.04 | 7.78 | 4.26 | 1.547 | |||
3 | B2 | B2 | 1307 | 2244 | -937.0 | 0.582 | 15.995 | 15.995 | 0.000 | 1.000 | 786.17 | 1482.27 | -696.10 | 0.530 | |||
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.