|
|
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 | Σg | Σg | 2136 | 2020 | 115.6 | 1.057 | 12.000 | 12.000 | 0.000 | 1.000 | 0.00 | 0.00 | 0.00 | ||||
| 2 | Σg | Σg | 918 | 895 | 23.2 | 1.026 | 12.000 | 12.000 | 0.000 | 1.000 | 0.00 | 0.00 | 0.00 | ||||
| 3 | Σu | Σu | 1564 | 1493 | 70.9 | 1.047 | 12.000 | 12.000 | 0.000 | 1.000 | 142.35 | 491.73 | -349.38 | 0.289 | |||
| 4 | Πg | Πg | 367 | 370 | -4.0 | 0.989 | 12.000 | 12.000 | 0.000 | 1.000 | 0.00 | 0.00 | 0.00 | ||||
| 5 | Πu | Πu | 188 | 169 | 19.2 | 1.114 | 12.000 | 12.000 | 0.000 | 1.000 | 25.62 | 16.58 | 9.04 | 1.545 | |||
| 6 | Πu | Πu | 170 | 169 | 1.4 | 1.008 | 12.000 | 12.000 | 0.000 | 1.000 | 7.70 | 16.58 | -8.88 | 0.465 | |||
| 7 | Πu | Πu | 146 | 169 | -23.3 | 0.862 | 12.000 | 12.000 | 0.000 | 1.000 | 6.33 | 16.58 | -10.25 | 0.382 | |||
| 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.