III.G.7. (XIII.B.3.) (XIII.D.5.) |
Compare vibrational frequencies for two calculations for C3H3 (Propargyl 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 | 3261 | 3373 | -111.4 | 0.967 | 1.123 | 1.188 | -0.065 | 0.945 | 41.59 | 58.43 | -16.84 | 0.712 | |||
2 | A1 | A1 | 2992 | 3074 | -82.2 | 0.973 | 1.050 | 1.051 | -0.000 | 1.000 | 8.32 | 1.75 | 6.57 | 4.765 | |||
3 | A1 | A1 | 1735 | 2266 | -531.1 | 0.766 | 7.328 | 5.227 | 2.101 | 1.402 | 18.58 | 8.17 | 10.41 | 2.274 | |||
4 | A1 | A1 | 1432 | 1429 | 3.5 | 1.002 | 1.170 | 1.168 | 0.002 | 1.002 | 0.64 | 0.02 | 0.63 | 39.981 | |||
5 | A1 | A1 | 987 | 1013 | -26.7 | 0.974 | 4.176 | 4.315 | -0.139 | 0.968 | 4.06 | 11.18 | -7.12 | 0.363 | |||
6 | B1 | B1 | 594 | 599 | -4.3 | 0.993 | 1.340 | 1.216 | 0.124 | 1.102 | 44.92 | 18.61 | 26.31 | 2.413 | |||
7 | B1 | B1 | 396 | 560 | -164.1 | 0.707 | 1.135 | 1.458 | -0.323 | 0.778 | 60.23 | 94.53 | -34.30 | 0.637 | |||
8 | B1 | B1 | 360 | 405 | -45.4 | 0.888 | 6.372 | 3.641 | 2.731 | 1.750 | 1.03 | 5.55 | -4.52 | 0.185 | |||
9 | B2 | B2 | 3079 | 3177 | -98.1 | 0.969 | 1.119 | 1.120 | -0.001 | 0.999 | 5.25 | 0.46 | 4.79 | 11.396 | |||
10 | B2 | B2 | 1008 | 1035 | -26.8 | 0.974 | 1.415 | 1.494 | -0.079 | 0.947 | 1.25 | 0.36 | 0.89 | 3.462 | |||
11 | B2 | B2 | 616 | 717 | -101.8 | 0.858 | 1.238 | 1.246 | -0.007 | 0.994 | 55.86 | 54.63 | 1.23 | 1.022 | |||
12 | B2 | B2 | 330 | 386 | -56.7 | 0.853 | 2.885 | 2.579 | 0.305 | 1.118 | 5.20 | 5.64 | -0.44 | 0.922 | |||
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.