|
|
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 | A' | A' | 3279 | 3176 | 102.9 | 1.032 | 1.123 | 1.099 | 0.023 | 1.021 | 106.78 | 41.80 | 64.98 | 2.555 | |||
| 2 | A' | A' | 1880 | 2328 | -448.2 | 0.807 | 9.103 | 11.728 | -2.626 | 0.776 | 89.18 | 1048.73 | -959.54 | 0.085 | |||
| 3 | A' | A' | 1255 | 1235 | 19.6 | 1.016 | 8.097 | 4.726 | 3.371 | 1.713 | 15.88 | 27.30 | -11.43 | 0.582 | |||
| 4 | A' | A' | 556 | 651 | -94.4 | 0.855 | 4.006 | 1.295 | 2.711 | 3.093 | 2.10 | 158.86 | -156.76 | 0.013 | |||
| 5 | A' | A' | 85 | 583 | -497.5 | 0.146 | 1.447 | 9.739 | -8.292 | 0.149 | 168.96 | 29.38 | 139.58 | 5.750 | |||
| 6 | A" | A" | 481 | 504 | -23.2 | 0.954 | 3.649 | 4.620 | -0.971 | 0.790 | 9.33 | 4.89 | 4.44 | 1.909 | |||
| 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.