|
|
III.G.7. (XIII.B.3.) (XIII.D.5.) |
| 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 | Σ | Σ | 2564 | 3691 | -1126.4 | 0.695 | 14.867 | 14.867 | 0.000 | 1.000 | 58.97 | 2717.62 | -2658.65 | 0.022 | |||
| 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.