III.G.7. (XIII.B.3.) (XIII.D.5.) |
Compare vibrational frequencies for two calculations for OClO- (Chlorine dioxide anion)
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 | 628 | 833 | -205.7 | 0.753 | 18.848 | 18.427 | 0.422 | 1.023 | 7.64 | 38.83 | -31.18 | 0.197 | |||
2 | A1 | A1 | 341 | 353 | -11.5 | 0.967 | 17.928 | 18.327 | -0.399 | 0.978 | 26.04 | 21.56 | 4.48 | 1.208 | |||
3 | B2 | B2 | 778 | 894 | -116.3 | 0.870 | 20.353 | 20.464 | -0.111 | 0.995 | 40.68 | 230.75 | -190.07 | 0.176 | |||
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.