III.G.7. (XIII.B.3.) (XIII.D.5.) |
Compare vibrational frequencies for two calculations for HNNO+ (Nitrous oxide, N-protonated)
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' | 3249 | 3259 | -10.1 | 0.997 | 1.115 | 1.119 | -0.004 | 0.996 | 971.07 | 806.14 | 164.92 | 1.205 | |||
2 | A' | A' | 2374 | 2356 | 17.8 | 1.008 | 9.028 | 9.495 | -0.468 | 0.951 | 822.32 | 109.27 | 713.05 | 7.526 | |||
3 | A' | A' | 1468 | 1309 | 159.0 | 1.122 | 9.575 | 10.057 | -0.482 | 0.952 | 46.78 | 1.38 | 45.40 | 34.008 | |||
4 | A' | A' | 653 | 733 | -80.0 | 0.891 | 13.465 | 1.193 | 12.271 | 11.284 | 40.05 | 272.18 | -232.13 | 0.147 | |||
5 | A' | A' | 440 | 535 | -95.2 | 0.822 | 1.145 | 8.074 | -6.928 | 0.142 | 488.35 | 2.53 | 485.82 | 192.848 | |||
6 | A" | A" | 637 | 591 | 45.6 | 1.077 | 6.762 | 3.272 | 3.490 | 2.067 | 0.49 | 21.09 | -20.61 | 0.023 | |||
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.