III.G.7. (XIII.B.3.) (XIII.D.5.) |
Compare vibrational frequencies for two calculations for NCN (Cyanoimidogen)
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 | Σg | Σg | 1116 | 1286 | -169.9 | 0.868 | 14.003 | 14.003 | 0.000 | 1.000 | 0.00 | 0.00 | 0.00 | ||||
2 | Σu | Σu | 1321 | 926 | 395.2 | 1.427 | 12.538 | 12.538 | 0.000 | 1.000 | 329.30 | 601.25 | -271.94 | 0.548 | |||
3 | Πu | Πu | 338 | 473 | -134.6 | 0.715 | 12.538 | 12.538 | 0.000 | 1.000 | 13.67 | 24.22 | -10.54 | 0.565 | |||
4 | Πu | Πu | 338 | 473 | -134.6 | 0.715 | 12.538 | 12.538 | 0.000 | 1.000 | 13.67 | 24.22 | -10.54 | 0.565 | |||
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.