III.G.7. (XIII.B.3.) (XIII.D.5.) |
Compare vibrational frequencies for two calculations for HNO+ (Nitrosyl hydride 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 | A' | A' | 2833 | 5001 | -2167.9 | 0.566 | 1.075 | 12.433 | -11.358 | 0.086 | 275.34 | 15141.45 | -14866.12 | 0.018 | |||
2 | A' | A' | 1830 | 2796 | -966.0 | 0.654 | 10.041 | 1.063 | 8.978 | 9.446 | 34.70 | 396.09 | -361.39 | 0.088 | |||
3 | A' | A' | 952 | 644 | 307.7 | 1.477 | 1.254 | 1.266 | -0.012 | 0.990 | 343.31 | 736.17 | -392.85 | 0.466 | |||
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.