III.G.7. (XIII.B.3.) (XIII.D.5.) |
Compare vibrational frequencies for two calculations for C6H12 ((E)-3-methylpent-2-ene)
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 | 2983 | 3035 | -52.3 | 0.983 | 1.093 | 1.097 | -0.004 | 0.996 | 73.71 | 28.62 | 45.09 | 2.576 | |||
2 | A | A | 2975 | 3023 | -47.5 | 0.984 | 1.090 | 1.101 | -0.010 | 0.991 | 18.41 | 26.01 | -7.60 | 0.708 | |||
3 | A | A | 2956 | 3018 | -61.3 | 0.980 | 1.097 | 1.103 | -0.006 | 0.995 | 14.40 | 21.88 | -7.48 | 0.658 | |||
4 | A | A | 2942 | 3010 | -68.3 | 0.977 | 1.103 | 1.103 | -0.000 | 1.000 | 59.17 | 30.27 | 28.89 | 1.955 | |||
5 | A | A | 2933 | 3002 | -68.9 | 0.977 | 1.103 | 1.089 | 0.013 | 1.012 | 62.68 | 12.85 | 49.83 | 4.879 | |||
6 | A | A | 2913 | 2984 | -70.7 | 0.976 | 1.100 | 1.101 | -0.002 | 0.999 | 37.99 | 20.35 | 17.64 | 1.867 | |||
7 | A | A | 2908 | 2982 | -74.2 | 0.975 | 1.097 | 1.101 | -0.005 | 0.996 | 18.18 | 17.95 | 0.22 | 1.012 | |||
8 | A | A | 2905 | 2960 | -54.6 | 0.982 | 1.101 | 1.101 | -0.000 | 1.000 | 35.11 | 15.12 | 19.99 | 2.322 | |||
9 | A | A | 2880 | 2928 | -48.8 | 0.983 | 1.039 | 1.035 | 0.003 | 1.003 | 38.70 | 22.82 | 15.89 | 1.696 | |||
10 | A | A | 2874 | 2921 | -46.6 | 0.984 | 1.042 | 1.039 | 0.003 | 1.003 | 18.67 | 14.38 | 4.29 | 1.298 | |||
11 | A | A | 2869 | 2918 | -48.9 | 0.983 | 1.042 | 1.038 | 0.004 | 1.004 | 66.93 | 29.43 | 37.50 | 2.274 | |||
12 | A | A | 2861 | 2904 | -43.5 | 0.985 | 1.068 | 1.063 | 0.005 | 1.005 | 39.20 | 28.17 | 11.03 | 1.391 | |||
13 | A | A | 1715 | 1660 | 55.5 | 1.033 | 6.500 | 6.200 | 0.300 | 1.048 | 1.58 | 0.90 | 0.69 | 1.764 | |||
14 | A | A | 1486 | 1482 | 4.8 | 1.003 | 1.076 | 1.059 | 0.018 | 1.017 | 1.80 | 1.85 | -0.05 | 0.974 | |||
15 | A | A | 1481 | 1478 | 3.7 | 1.003 | 1.062 | 1.057 | 0.004 | 1.004 | 8.83 | 12.10 | -3.27 | 0.729 | |||
16 | A | A | 1479 | 1474 | 5.4 | 1.004 | 1.053 | 1.063 | -0.010 | 0.991 | 2.60 | 2.02 | 0.58 | 1.289 | |||
17 | A | A | 1472 | 1465 | 6.1 | 1.004 | 1.054 | 1.053 | 0.001 | 1.001 | 5.52 | 10.85 | -5.33 | 0.509 | |||
18 | A | A | 1470 | 1463 | 6.5 | 1.004 | 1.047 | 1.059 | -0.013 | 0.988 | 5.30 | 5.40 | -0.10 | 0.982 | |||
19 | A | A | 1465 | 1458 | 7.1 | 1.005 | 1.048 | 1.049 | -0.001 | 0.999 | 2.94 | 4.45 | -1.51 | 0.660 | |||
20 | A | A | 1461 | 1452 | 9.1 | 1.006 | 1.058 | 1.063 | -0.005 | 0.995 | 0.54 | 0.47 | 0.08 | 1.163 | |||
21 | A | A | 1416 | 1393 | 23.3 | 1.017 | 1.272 | 1.228 | 0.044 | 1.036 | 2.32 | 5.91 | -3.59 | 0.393 | |||
22 | A | A | 1412 | 1386 | 25.6 | 1.018 | 1.347 | 1.446 | -0.098 | 0.932 | 0.74 | 1.68 | -0.94 | 0.438 | |||
23 | A | A | 1401 | 1380 | 21.5 | 1.016 | 1.247 | 1.240 | 0.007 | 1.005 | 0.86 | 2.23 | -1.37 | 0.385 | |||
24 | A | A | 1361 | 1339 | 21.4 | 1.016 | 1.239 | 1.246 | -0.007 | 0.995 | 1.45 | 1.24 | 0.20 | 1.164 | |||
25 | A | A | 1346 | 1320 | 25.4 | 1.019 | 1.554 | 1.687 | -0.133 | 0.921 | 9.96 | 2.83 | 7.13 | 3.523 | |||
26 | A | A | 1262 | 1250 | 12.5 | 1.010 | 1.175 | 1.192 | -0.017 | 0.985 | 0.14 | 0.24 | -0.10 | 0.588 | |||
27 | A | A | 1205 | 1201 | 4.3 | 1.004 | 2.222 | 2.083 | 0.138 | 1.066 | 3.31 | 2.76 | 0.55 | 1.200 | |||
28 | A | A | 1117 | 1112 | 4.8 | 1.004 | 1.700 | 1.924 | -0.224 | 0.883 | 2.96 | 3.67 | -0.71 | 0.806 | |||
29 | A | A | 1081 | 1069 | 12.0 | 1.011 | 1.776 | 1.911 | -0.136 | 0.929 | 7.78 | 4.66 | 3.12 | 1.668 | |||
30 | A | A | 1060 | 1059 | 0.7 | 1.001 | 1.807 | 1.699 | 0.108 | 1.064 | 0.17 | 4.85 | -4.67 | 0.036 | |||
31 | A | A | 1057 | 1029 | 28.3 | 1.027 | 1.512 | 1.494 | 0.018 | 1.012 | 3.52 | 0.61 | 2.91 | 5.749 | |||
32 | A | A | 1028 | 1016 | 11.9 | 1.012 | 1.378 | 1.475 | -0.098 | 0.934 | 0.99 | 0.82 | 0.17 | 1.206 | |||
33 | A | A | 984 | 991 | -6.8 | 0.993 | 1.726 | 1.607 | 0.120 | 1.075 | 1.61 | 2.99 | -1.38 | 0.539 | |||
34 | A | A | 958 | 966 | -8.5 | 0.991 | 1.691 | 1.578 | 0.113 | 1.072 | 4.92 | 5.75 | -0.82 | 0.857 | |||
35 | A | A | 894 | 907 | -12.7 | 0.986 | 2.045 | 1.767 | 0.278 | 1.157 | 0.99 | 0.82 | 0.17 | 1.211 | |||
36 | A | A | 851 | 806 | 45.2 | 1.056 | 1.188 | 1.176 | 0.012 | 1.010 | 11.46 | 12.44 | -0.98 | 0.921 | |||
37 | A | A | 766 | 763 | 2.1 | 1.003 | 1.158 | 1.176 | -0.018 | 0.985 | 1.06 | 2.29 | -1.24 | 0.461 | |||
38 | A | A | 719 | 728 | -9.5 | 0.987 | 2.681 | 2.496 | 0.185 | 1.074 | 1.32 | 1.53 | -0.21 | 0.863 | |||
39 | A | A | 537 | 525 | 12.5 | 1.024 | 2.311 | 2.375 | -0.064 | 0.973 | 4.18 | 4.08 | 0.10 | 1.025 | |||
40 | A | A | 476 | 465 | 11.6 | 1.025 | 2.823 | 2.935 | -0.112 | 0.962 | 2.29 | 2.82 | -0.54 | 0.809 | |||
41 | A | A | 388 | 390 | -1.8 | 0.995 | 2.148 | 2.076 | 0.072 | 1.035 | 0.30 | 0.34 | -0.04 | 0.873 | |||
42 | A | A | 308 | 301 | 6.4 | 1.021 | 2.559 | 2.446 | 0.113 | 1.046 | 0.63 | 0.21 | 0.42 | 3.019 | |||
43 | A | A | 297 | 297 | -0.0 | 1.000 | 2.309 | 2.348 | -0.039 | 0.983 | 0.27 | 0.56 | -0.29 | 0.478 | |||
44 | A | A | 228 | 236 | -8.3 | 0.965 | 1.377 | 1.317 | 0.060 | 1.045 | 0.15 | 0.08 | 0.07 | 1.834 | |||
45 | A | A | 181 | 179 | 1.6 | 1.009 | 1.613 | 1.689 | -0.076 | 0.955 | 0.82 | 0.95 | -0.13 | 0.861 | |||
46 | A | A | 107 | 106 | 1.7 | 1.017 | 1.247 | 1.181 | 0.066 | 1.056 | 0.26 | 0.37 | -0.11 | 0.703 | |||
47 | A | A | 103 | 89 | 13.4 | 1.150 | 1.032 | 1.038 | -0.007 | 0.994 | 0.23 | 0.26 | -0.03 | 0.872 | |||
48 | A | A | 53 | 67 | -14.5 | 0.784 | 1.849 | 2.114 | -0.266 | 0.874 | 0.01 | 0.04 | -0.03 | 0.321 | |||
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.