III.G.7. (XIII.B.3.) (XIII.D.5.) |
Compare vibrational frequencies for two calculations for FClO (chlorosyl fluoride)
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' | 906 | 1191 | -284.9 | 0.761 | 19.231 | 19.503 | -0.272 | 0.986 | 69.72 | 47.63 | 22.09 | 1.464 | |||
2 | A' | A' | 743 | 531 | 211.8 | 1.399 | 22.979 | 22.840 | 0.139 | 1.006 | 146.46 | 109.79 | 36.67 | 1.334 | |||
3 | A' | A' | 327 | 278 | 49.3 | 1.177 | 19.285 | 19.145 | 0.140 | 1.007 | 19.02 | 12.42 | 6.60 | 1.531 | |||
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.