III.G.7. (XIII.B.3.) (XIII.D.5.) |
Compare vibrational frequencies for two calculations for O3H+ (protonated 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 | A' | A' | 3430 | 2967 | 462.9 | 1.156 | 1.071 | 1.080 | -0.009 | 0.992 | 441.50 | 446.49 | -4.99 | 0.989 | |||
2 | A' | A' | 1779 | 1878 | -98.8 | 0.947 | 8.803 | 9.916 | -1.113 | 0.888 | 2.92 | 904.45 | -901.54 | 0.003 | |||
3 | A' | A' | 1447 | 1337 | 110.1 | 1.082 | 1.226 | 1.308 | -0.082 | 0.937 | 144.26 | 140.67 | 3.58 | 1.025 | |||
4 | A' | A' | 862 | 690 | 171.9 | 1.249 | 11.893 | 11.682 | 0.211 | 1.018 | 27.35 | 62.59 | -35.24 | 0.437 | |||
5 | A' | A' | 652 | 553 | 99.0 | 1.179 | 8.490 | 4.642 | 3.849 | 1.829 | 6.49 | 25.31 | -18.83 | 0.256 | |||
6 | A" | A" | 406 | 877 | -470.7 | 0.463 | 1.163 | 1.311 | -0.148 | 0.887 | 201.06 | 185.44 | 15.62 | 1.084 | |||
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.