III.G.7. (XIII.B.3.) (XIII.D.5.) |
Compare vibrational frequencies for two calculations for C3H6O2 (1,3-Dioxolane)
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 | 2966 | 3013 | -47.1 | 0.984 | 1.095 | 1.100 | -0.004 | 0.996 | 30.16 | 14.29 | 15.88 | 2.111 | |||
2 | A | A | 2903 | 2914 | -11.3 | 0.996 | 1.056 | 1.069 | -0.013 | 0.988 | 90.30 | 0.98 | 89.31 | 91.793 | |||
3 | A | A | 2885 | 2909 | -23.3 | 0.992 | 1.073 | 1.054 | 0.019 | 1.018 | 57.38 | 109.62 | -52.24 | 0.523 | |||
4 | A | A | 1548 | 1523 | 25.1 | 1.016 | 1.106 | 1.102 | 0.004 | 1.004 | 10.73 | 6.33 | 4.40 | 1.695 | |||
5 | A | A | 1510 | 1485 | 24.8 | 1.017 | 1.112 | 1.111 | 0.002 | 1.001 | 4.24 | 1.75 | 2.50 | 2.430 | |||
6 | A | A | 1382 | 1339 | 42.6 | 1.032 | 1.397 | 1.346 | 0.051 | 1.038 | 16.27 | 9.69 | 6.58 | 1.679 | |||
7 | A | A | 1237 | 1212 | 25.2 | 1.021 | 1.169 | 1.238 | -0.069 | 0.944 | 9.02 | 6.78 | 2.25 | 1.331 | |||
8 | A | A | 1215 | 1167 | 47.5 | 1.041 | 1.316 | 1.265 | 0.051 | 1.041 | 85.10 | 53.18 | 31.92 | 1.600 | |||
9 | A | A | 1168 | 1120 | 47.6 | 1.042 | 2.611 | 1.780 | 0.831 | 1.467 | 207.82 | 22.76 | 185.06 | 9.132 | |||
10 | A | A | 1139 | 1101 | 37.6 | 1.034 | 1.863 | 3.161 | -1.298 | 0.589 | 31.94 | 138.49 | -106.55 | 0.231 | |||
11 | A | A | 962 | 936 | 26.3 | 1.028 | 4.418 | 2.482 | 1.936 | 1.780 | 2.18 | 0.51 | 1.67 | 4.258 | |||
12 | A | A | 927 | 926 | 0.9 | 1.001 | 2.401 | 3.884 | -1.483 | 0.618 | 8.28 | 8.02 | 0.26 | 1.032 | |||
13 | A | A | 724 | 688 | 35.5 | 1.052 | 8.216 | 7.769 | 0.447 | 1.058 | 0.37 | 0.30 | 0.07 | 1.239 | |||
14 | A | A | 235 | 279 | -43.6 | 0.844 | 2.094 | 2.079 | 0.015 | 1.007 | 0.61 | 0.93 | -0.33 | 0.649 | |||
15 | B | B | 2972 | 3019 | -46.8 | 0.984 | 1.104 | 1.104 | -0.000 | 1.000 | 68.56 | 32.55 | 36.01 | 2.106 | |||
16 | A | B | 2941 | 2963 | -22.1 | 0.993 | 1.116 | 1.118 | -0.001 | 0.999 | 87.59 | 63.10 | 24.49 | 1.388 | |||
17 | B | B | 2890 | 2919 | -29.2 | 0.990 | 1.065 | 1.063 | 0.001 | 1.001 | 89.14 | 60.55 | 28.59 | 1.472 | |||
18 | A | B | 1501 | 1480 | 20.7 | 1.014 | 1.101 | 1.094 | 0.007 | 1.007 | 0.72 | 1.28 | -0.56 | 0.559 | |||
19 | B | B | 1435 | 1379 | 56.5 | 1.041 | 1.330 | 1.291 | 0.039 | 1.030 | 23.96 | 9.19 | 14.77 | 2.608 | |||
20 | A | B | 1339 | 1293 | 46.2 | 1.036 | 1.234 | 1.230 | 0.004 | 1.003 | 0.46 | 0.04 | 0.42 | 10.972 | |||
21 | B | B | 1217 | 1182 | 35.1 | 1.030 | 1.185 | 1.177 | 0.008 | 1.007 | 7.88 | 3.19 | 4.69 | 2.473 | |||
22 | A | B | 1146 | 1116 | 30.2 | 1.027 | 1.596 | 1.504 | 0.092 | 1.061 | 33.90 | 18.20 | 15.69 | 1.862 | |||
23 | B | B | 1104 | 1042 | 62.6 | 1.060 | 5.148 | 5.293 | -0.145 | 0.973 | 56.88 | 34.75 | 22.13 | 1.637 | |||
24 | A | B | 962 | 929 | 33.6 | 1.036 | 2.772 | 2.713 | 0.059 | 1.022 | 65.75 | 46.46 | 19.28 | 1.415 | |||
25 | B | B | 889 | 879 | 10.2 | 1.012 | 1.872 | 2.170 | -0.298 | 0.863 | 21.26 | 34.13 | -12.87 | 0.623 | |||
26 | A | B | 636 | 612 | 23.5 | 1.038 | 2.198 | 2.201 | -0.004 | 0.998 | 5.92 | 5.40 | 0.52 | 1.097 | |||
27 | B | B | 17 | 22 | -5.4 | 0.755 | 2.401 | 2.403 | -0.002 | 0.999 | 20.85 | 19.89 | 0.95 | 1.048 | |||
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.