|
|
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 | A1' | A1' | 1249 | 841 | 408.3 | 1.486 | 15.995 | 15.995 | 0.000 | 1.000 | 0.00 | 0.00 | 0.00 | ||||
| 2 | A2" | A2" | 785 | 580 | 204.7 | 1.353 | 14.408 | 14.408 | 0.000 | 1.000 | 28.23 | 0.36 | 27.87 | 77.455 | |||
| 3 | E' | E' | 861 | 9587 | -8725.8 | 0.090 | 15.964 | 14.428 | 1.536 | 1.106 | 93.38 | 0.00 | 93.38 | ||||
| 4 | E' | E' | 1978i | 535 | -2513.0 | -3.699 | 14.434 | 15.971 | -1.537 | 0.904 | 4245.31 | 65.54 | 4179.78 | 64.778 | |||
| 5 | B2 | E' | 1720 | 535 | 1185.6 | 3.217 | 14.620 | 15.971 | -1.351 | 0.915 | 831.62 | 65.54 | 766.09 | 12.690 | |||
| 6 | B2 | E' | 521 | 535 | -14.1 | 0.974 | 15.746 | 15.971 | -0.225 | 0.986 | 10.83 | 65.54 | -54.70 | 0.165 | |||
| 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.