III.G.7. (XIII.B.3.) (XIII.D.5.) |
Compare vibrational frequencies for two calculations for NOH+ (O-protonated nitric oxide)
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' | 3079 | 2888 | 190.5 | 1.066 | 1.065 | 1.060 | 0.005 | 1.005 | 500.25 | 313.02 | 187.23 | 1.598 | |||
2 | A' | A' | 1705 | 2043 | -338.1 | 0.834 | 12.953 | 14.321 | -1.368 | 0.904 | 90.37 | 962.40 | -872.03 | 0.094 | |||
3 | A' | A' | 1169 | 1077 | 92.1 | 1.085 | 1.185 | 1.186 | -0.001 | 0.999 | 195.20 | 251.08 | -55.88 | 0.777 | |||
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.