III.G.7. (XIII.B.3.) (XIII.D.5.) |
Compare vibrational frequencies for two calculations for HNS- (Sulfur imide 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 | A' | A' | 3190 | 3108 | 82.1 | 1.026 | 1.077 | 1.077 | -0.000 | 1.000 | 81.20 | 131.02 | -49.83 | 0.620 | |||
2 | A' | A' | 1155 | 1196 | -41.1 | 0.966 | 1.096 | 1.090 | 0.006 | 1.005 | 17.73 | 15.83 | 1.91 | 1.120 | |||
3 | A' | A' | 696 | 821 | -125.8 | 0.847 | 13.339 | 14.651 | -1.312 | 0.910 | 17.00 | 37.93 | -20.93 | 0.448 | |||
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.