III.G.7. (XIII.B.3.) (XIII.D.5.) |
Compare vibrational frequencies for two calculations for BrOO (Bromine dioxide)
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' | 1796 | 1647 | 149.0 | 1.090 | 15.995 | 17.393 | -1.398 | 0.920 | 0.18 | 1067.71 | -1067.53 | 0.000 | |||
2 | A' | A' | 64 | 949 | -885.4 | 0.067 | 17.908 | 17.021 | 0.887 | 1.052 | 0.13 | 65.28 | -65.14 | 0.002 | |||
3 | A' | A' | 29 | 408 | -379.7 | 0.070 | 18.403 | 18.070 | 0.332 | 1.018 | 0.00 | 7.07 | -7.06 | 0.001 | |||
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.