III.G.7. (XIII.B.3.) (XIII.D.5.) |
Compare vibrational frequencies for two calculations for N2H2+ (trans-diazene 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 | Ag | Ag | 3173 | 3111 | 61.7 | 1.020 | 1.112 | 1.099 | 0.014 | 1.012 | 0.00 | 0.00 | 0.00 | ||||
2 | Ag | Ag | 2008 | 1789 | 219.0 | 1.122 | 7.511 | 8.036 | -0.524 | 0.935 | 0.00 | 0.00 | 0.00 | ||||
3 | Ag | Ag | 1177 | 1180 | -3.3 | 0.997 | 1.361 | 1.347 | 0.014 | 1.010 | 0.00 | 0.00 | 0.00 | ||||
4 | Au | Au | 923 | 1516 | -593.0 | 0.609 | 1.075 | 1.075 | 0.000 | 1.000 | 371.17 | 0.00 | 371.17 | 337427.500 | |||
5 | Bu | Bu | 3157 | 3113 | 44.2 | 1.014 | 1.075 | 1.075 | 0.000 | 1.000 | 634.70 | 494.52 | 140.18 | 1.283 | |||
6 | Bu | Bu | 604i | 1667 | -2271.3 | -0.362 | 1.075 | 1.075 | 0.000 | 1.000 | 2810.18 | 808.41 | 2001.77 | 3.476 | |||
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.