III.G.7. (XIII.B.3.) (XIII.D.5.) |
Compare vibrational frequencies for two calculations for O3+ (Ozone cation)
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 | 1308 | 1460 | -151.5 | 0.896 | 15.995 | 15.995 | 0.000 | 1.000 | 2.74 | 1.12 | 1.63 | 2.456 | |||
2 | A1 | A1 | 663 | 643 | 20.2 | 1.032 | 15.995 | 15.995 | 0.000 | 1.000 | 2.97 | 4.28 | -1.31 | 0.693 | |||
3 | B2 | B2 | 1085 | 2816 | -1730.9 | 0.385 | 15.995 | 15.995 | 0.000 | 1.000 | 614.36 | 203.60 | 410.76 | 3.018 | |||
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.