III.G.7. (XIII.B.3.) (XIII.D.5.) |
Compare vibrational frequencies for two calculations for NSO (sulfinyl amidogen)
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' | 1029 | 1211 | -182.9 | 0.849 | 19.344 | 19.796 | -0.453 | 0.977 | 4.93 | 284.17 | -279.24 | 0.017 | |||
2 | A' | A' | 669 | 1025 | -355.7 | 0.653 | 16.065 | 15.364 | 0.701 | 1.046 | 8.81 | 197.10 | -188.29 | 0.045 | |||
3 | A' | A' | 365 | 267 | 98.3 | 1.369 | 17.881 | 18.907 | -1.026 | 0.946 | 25.10 | 48.63 | -23.53 | 0.516 | |||
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.