III.G.7. (XIII.B.3.) (XIII.D.5.) |
Compare vibrational frequencies for two calculations for HOCl+ (hypochlorous acid cation)
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' | 3363 | 3866 | -503.5 | 0.870 | 1.071 | 1.097 | -0.026 | 0.977 | 856.62 | 73494.15 | -72637.52 | 0.012 | |||
2 | A' | A' | 1237 | 1846 | -608.2 | 0.670 | 1.104 | 2.817 | -1.713 | 0.392 | 222.30 | 33743.62 | -33521.32 | 0.007 | |||
3 | A' | A' | 977 | 1250 | -273.1 | 0.782 | 14.045 | 1.542 | 12.503 | 9.110 | 9.65 | 4789.50 | -4779.85 | 0.002 | |||
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.