III.G.7. (XIII.B.3.) (XIII.D.5.) |
Compare vibrational frequencies for two calculations for NH4 (Ammonium radical)
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 | A1 | A1 | 2623 | 2574 | 48.9 | 1.019 | 1.008 | 1.008 | 0.000 | 1.000 | 0.00 | 0.00 | 0.00 | ||||
2 | E | E | 1408 | 1351 | 57.1 | 1.042 | 1.008 | 1.008 | 0.000 | 1.000 | 0.00 | 0.00 | 0.00 | ||||
3 | E | E | 1408 | 1351 | 57.1 | 1.042 | 1.008 | 1.008 | 0.000 | 1.000 | 0.00 | 0.00 | 0.00 | ||||
4 | T2 | T2 | 1667 | 2143 | -475.8 | 0.778 | 1.226 | 1.155 | 0.071 | 1.062 | 5368.86 | 1482.92 | 3885.93 | 3.620 | |||
5 | T2 | T2 | 1667 | 2143 | -475.8 | 0.778 | 1.226 | 1.155 | 0.071 | 1.062 | 5368.85 | 1482.92 | 3885.93 | 3.620 | |||
6 | T2 | T2 | 1667 | 2143 | -475.8 | 0.778 | 1.226 | 1.155 | 0.071 | 1.062 | 5368.85 | 1482.92 | 3885.93 | 3.620 | |||
7 | T2 | T2 | 890 | 973 | -82.7 | 0.915 | 1.039 | 1.096 | -0.057 | 0.948 | 2101.48 | 178.08 | 1923.40 | 11.801 | |||
8 | T2 | T2 | 890 | 973 | -82.7 | 0.915 | 1.039 | 1.096 | -0.057 | 0.948 | 2101.48 | 178.08 | 1923.40 | 11.801 | |||
9 | T2 | T2 | 890 | 973 | -82.7 | 0.915 | 1.039 | 1.096 | -0.057 | 0.948 | 2101.50 | 178.08 | 1923.42 | 11.801 | |||
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.