III.G.7. (XIII.B.3.) (XIII.D.5.) |
Compare vibrational frequencies for two calculations for F3NO (Nitrogen trifluoride oxide)
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 | A1 | A1 | 1496 | 1803 | -306.8 | 0.830 | 14.744 | 14.775 | -0.031 | 0.998 | 682.50 | 516.21 | 166.29 | 1.322 | |||
2 | A1 | A1 | 868 | 707 | 160.3 | 1.227 | 17.214 | 16.850 | 0.365 | 1.022 | 83.64 | 103.79 | -20.16 | 0.806 | |||
3 | A1 | A1 | 617 | 509 | 108.4 | 1.213 | 17.918 | 18.283 | -0.365 | 0.980 | 1.37 | 0.12 | 1.26 | 11.576 | |||
4 | E | E | 1070 | 850 | 219.8 | 1.259 | 14.658 | 14.495 | 0.163 | 1.011 | 369.16 | 292.15 | 77.02 | 1.264 | |||
5 | E | E | 1070 | 850 | 219.8 | 1.259 | 14.658 | 14.495 | 0.163 | 1.011 | 369.16 | 292.15 | 77.02 | 1.264 | |||
6 | E | E | 622 | 496 | 126.6 | 1.256 | 18.104 | 18.232 | -0.129 | 0.993 | 0.06 | 28.94 | -28.88 | 0.002 | |||
7 | E | E | 622 | 496 | 126.6 | 1.256 | 18.104 | 18.232 | -0.129 | 0.993 | 0.06 | 28.94 | -28.88 | 0.002 | |||
8 | E | E | 440 | 368 | 72.2 | 1.196 | 18.304 | 18.406 | -0.103 | 0.994 | 0.44 | 0.72 | -0.28 | 0.608 | |||
9 | E | E | 440 | 368 | 72.2 | 1.196 | 18.304 | 18.406 | -0.103 | 0.994 | 0.44 | 0.72 | -0.28 | 0.608 | |||
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.