III.G.7. (XIII.B.3.) (XIII.D.5.) |
Compare vibrational frequencies for two calculations for CHONH2 (formamide)
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' | 3570 | 3562 | 7.2 | 1.002 | 1.106 | 1.106 | 0.000 | 1.000 | 63.48 | 55.54 | 7.94 | 1.143 | |||
2 | A' | A' | 3449 | 3428 | 20.3 | 1.006 | 1.047 | 1.046 | 0.001 | 1.001 | 57.94 | 56.98 | 0.96 | 1.017 | |||
3 | A' | A' | 2888 | 2876 | 12.3 | 1.004 | 1.090 | 1.088 | 0.001 | 1.001 | 103.76 | 100.39 | 3.36 | 1.034 | |||
4 | A' | A' | 1796 | 1733 | 62.9 | 1.036 | 7.285 | 6.846 | 0.439 | 1.064 | 514.88 | 332.00 | 182.88 | 1.551 | |||
5 | A' | A' | 1608 | 1559 | 48.9 | 1.031 | 1.220 | 1.251 | -0.031 | 0.976 | 84.03 | 66.02 | 18.01 | 1.273 | |||
6 | A' | A' | 1405 | 1372 | 32.7 | 1.024 | 1.223 | 1.203 | 0.020 | 1.016 | 10.34 | 4.54 | 5.80 | 2.280 | |||
7 | A' | A' | 1239 | 1234 | 4.6 | 1.004 | 2.674 | 2.849 | -0.175 | 0.939 | 155.07 | 100.12 | 54.95 | 1.549 | |||
8 | A' | A' | 1042 | 1011 | 31.0 | 1.031 | 1.782 | 1.741 | 0.041 | 1.023 | 8.36 | 3.88 | 4.48 | 2.155 | |||
9 | A' | A' | 555 | 534 | 21.1 | 1.040 | 2.501 | 2.463 | 0.038 | 1.015 | 17.30 | 11.39 | 5.91 | 1.519 | |||
10 | A" | A" | 1063 | 995 | 67.7 | 1.068 | 1.568 | 1.526 | 0.043 | 1.028 | 2.51 | 0.79 | 1.72 | 3.162 | |||
11 | A" | A" | 605 | 615 | -10.4 | 0.983 | 1.196 | 1.207 | -0.010 | 0.991 | 32.50 | 20.64 | 11.85 | 1.574 | |||
12 | A" | A" | 97 | 129i | 226.4 | -0.754 | 1.221 | 1.231 | -0.010 | 0.992 | 334.98 | 301.66 | 33.32 | 1.110 | |||
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.