III.G.7. (XIII.B.3.) (XIII.D.5.) |
Compare vibrational frequencies for two calculations for CH4- (Methane anion)
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 | 2150 | 2233 | -83.2 | 0.963 | 1.008 | 1.008 | 0.000 | 1.000 | 0.00 | 0.00 | 0.00 | ||||
2 | E | E | 1300 | 1290 | 10.0 | 1.008 | 1.008 | 1.008 | 0.000 | 1.000 | 0.00 | 0.00 | 0.00 | ||||
3 | E | E | 1300 | 1290 | 10.0 | 1.008 | 1.008 | 1.008 | 0.000 | 1.000 | 0.00 | 0.00 | 0.00 | ||||
4 | T2 | T2 | 1524 | 2223 | -698.8 | 0.686 | 1.294 | 1.155 | 0.139 | 1.121 | 6378.10 | 1487.61 | 4890.49 | 4.287 | |||
5 | T2 | T2 | 1524 | 2223 | -698.8 | 0.686 | 1.294 | 1.155 | 0.139 | 1.121 | 6378.10 | 1487.61 | 4890.49 | 4.287 | |||
6 | T2 | T2 | 1524 | 2223 | -698.8 | 0.686 | 1.294 | 1.155 | 0.139 | 1.121 | 6378.10 | 1487.61 | 4890.49 | 4.287 | |||
7 | T2 | T2 | 107i | 927 | -1033.8 | -0.115 | 1.017 | 1.124 | -0.107 | 0.905 | 4873.77 | 0.85 | 4872.92 | 5763.676 | |||
8 | T2 | T2 | 107i | 927 | -1033.8 | -0.115 | 1.017 | 1.124 | -0.107 | 0.905 | 4873.76 | 0.85 | 4872.92 | 5763.676 | |||
9 | T2 | T2 | 107i | 927 | -1033.8 | -0.115 | 1.017 | 1.124 | -0.107 | 0.905 | 4873.77 | 0.85 | 4872.92 | 5763.679 | |||
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.