III.G.7. (XIII.B.3.) (XIII.D.5.) |
Compare vibrational frequencies for two calculations for HCS- (Thioformyl 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' | 2607 | 2554 | 53.1 | 1.021 | 1.086 | 1.088 | -0.001 | 0.999 | 424.47 | 450.12 | -25.65 | 0.943 | |||
2 | A' | A' | 1141 | 1152 | -10.9 | 0.991 | 1.137 | 1.122 | 0.015 | 1.014 | 0.06 | 0.93 | -0.86 | 0.069 | |||
3 | A' | A' | 862 | 908 | -45.8 | 0.950 | 9.648 | 10.876 | -1.229 | 0.887 | 62.18 | 19.35 | 42.83 | 3.213 | |||
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.