III.G.7. (XIII.B.3.) (XIII.D.5.) |
Compare vibrational frequencies for two calculations for NO2 (Nitrogen dioxide)
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 | 1449 | 1302 | 147.2 | 1.113 | 15.352 | 15.293 | 0.058 | 1.004 | 4.19 | 0.23 | 3.97 | 18.625 | |||
2 | A1 | A1 | 748 | 709 | 38.8 | 1.055 | 15.132 | 15.189 | -0.057 | 0.996 | 14.75 | 7.10 | 7.65 | 2.078 | |||
3 | B2 | B2 | 1690 | 2142 | -452.4 | 0.789 | 14.617 | 14.624 | -0.007 | 0.999 | 757.20 | 1971.90 | -1214.70 | 0.384 | |||
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.