III.G.7. (XIII.B.3.) (XIII.D.5.) |
Compare vibrational frequencies for two calculations for H2OH2O (water dimer)
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' | 3740 | 3662 | 77.6 | 1.021 | 1.079 | 1.076 | 0.003 | 1.003 | 113.23 | 88.95 | 24.28 | 1.273 | |||
2 | A | A' | 3653 | 3547 | 105.6 | 1.030 | 1.046 | 1.045 | 0.001 | 1.001 | 30.15 | 15.75 | 14.40 | 1.914 | |||
3 | A' | A' | 3620 | 3496 | 124.0 | 1.035 | 1.049 | 1.051 | -0.001 | 0.999 | 185.05 | 216.76 | -31.70 | 0.854 | |||
4 | A | A' | 1665 | 1666 | -1.6 | 0.999 | 1.078 | 1.078 | 0.000 | 1.000 | 104.02 | 89.15 | 14.87 | 1.167 | |||
5 | A' | A' | 1639 | 1634 | 5.2 | 1.003 | 1.082 | 1.082 | 0.000 | 1.000 | 114.69 | 87.56 | 27.14 | 1.310 | |||
6 | A | A' | 345 | 412 | -67.4 | 0.836 | 1.102 | 1.081 | 0.021 | 1.020 | 95.22 | 40.27 | 54.95 | 2.365 | |||
7 | A' | A' | 163 | 202 | -38.7 | 0.808 | 3.492 | 3.129 | 0.363 | 1.116 | 116.84 | 171.24 | -54.40 | 0.682 | |||
8 | A | A' | 122 | 136 | -13.8 | 0.899 | 1.275 | 1.343 | -0.069 | 0.949 | 262.39 | 262.02 | 0.37 | 1.001 | |||
9 | A" | A" | 3755 | 3672 | 83.4 | 1.023 | 1.083 | 1.081 | 0.002 | 1.001 | 89.95 | 67.57 | 22.38 | 1.331 | |||
10 | A | A" | 556 | 637 | -81.0 | 0.873 | 1.046 | 1.042 | 0.005 | 1.004 | 217.41 | 162.80 | 54.61 | 1.335 | |||
11 | A" | A" | 127 | 150 | -23.0 | 0.847 | 1.068 | 1.072 | -0.003 | 0.997 | 157.19 | 186.08 | -28.89 | 0.845 | |||
12 | A | A" | 104 | 85 | 19.1 | 1.224 | 1.024 | 1.018 | 0.007 | 1.006 | 62.58 | 47.82 | 14.76 | 1.309 | |||
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.