III.G.7. (XIII.B.3.) (XIII.D.5.) |
Compare vibrational frequencies for two calculations for C4H6O (Furan, 2,3-dihydro-)
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 | 3100 | 3127 | -27.1 | 0.991 | 1.109 | 1.107 | 0.003 | 1.002 | 14.85 | 5.71 | 9.13 | 2.599 | |||
2 | A | A | 3074 | 3103 | -28.6 | 0.991 | 1.089 | 1.089 | -0.000 | 1.000 | 1.69 | 2.08 | -0.39 | 0.811 | |||
3 | A | A | 2965 | 3019 | -54.3 | 0.982 | 1.109 | 1.105 | 0.004 | 1.004 | 60.43 | 28.02 | 32.41 | 2.156 | |||
4 | A | A | 2921 | 2980 | -58.7 | 0.980 | 1.067 | 1.100 | -0.033 | 0.970 | 74.03 | 19.17 | 54.86 | 3.862 | |||
5 | A | A | 2905 | 2931 | -26.3 | 0.991 | 1.099 | 1.067 | 0.032 | 1.030 | 19.94 | 40.94 | -21.01 | 0.487 | |||
6 | A | A | 2880 | 2920 | -39.4 | 0.987 | 1.063 | 1.065 | -0.002 | 0.998 | 55.78 | 31.01 | 24.77 | 1.799 | |||
7 | A | A | 1671 | 1599 | 72.0 | 1.045 | 5.527 | 5.422 | 0.105 | 1.019 | 76.72 | 40.63 | 36.09 | 1.888 | |||
8 | A | A | 1510 | 1485 | 24.8 | 1.017 | 1.103 | 1.105 | -0.002 | 0.998 | 0.43 | 0.28 | 0.15 | 1.563 | |||
9 | A | A | 1483 | 1465 | 17.4 | 1.012 | 1.102 | 1.102 | 0.001 | 1.001 | 0.19 | 0.34 | -0.15 | 0.553 | |||
10 | A | A | 1402 | 1358 | 43.9 | 1.032 | 1.530 | 1.530 | -0.001 | 1.000 | 6.17 | 2.42 | 3.75 | 2.546 | |||
11 | A | A | 1315 | 1290 | 25.0 | 1.019 | 1.519 | 1.448 | 0.072 | 1.050 | 5.38 | 4.48 | 0.90 | 1.200 | |||
12 | A | A | 1299 | 1263 | 35.1 | 1.028 | 1.333 | 1.321 | 0.013 | 1.010 | 7.79 | 6.20 | 1.59 | 1.257 | |||
13 | A | A | 1236 | 1201 | 35.3 | 1.029 | 1.092 | 1.235 | -0.143 | 0.884 | 2.30 | 14.36 | -12.06 | 0.160 | |||
14 | A | A | 1197 | 1172 | 25.1 | 1.021 | 1.232 | 1.267 | -0.035 | 0.972 | 9.48 | 12.50 | -3.02 | 0.759 | |||
15 | A | A | 1157 | 1123 | 34.3 | 1.031 | 1.831 | 1.432 | 0.399 | 1.279 | 100.52 | 47.84 | 52.68 | 2.101 | |||
16 | A | A | 1083 | 1058 | 24.9 | 1.024 | 2.127 | 2.176 | -0.049 | 0.977 | 64.55 | 27.40 | 37.15 | 2.356 | |||
17 | A | A | 1066 | 1041 | 25.1 | 1.024 | 1.562 | 1.837 | -0.275 | 0.850 | 3.91 | 28.72 | -24.81 | 0.136 | |||
18 | A | A | 988 | 981 | 7.0 | 1.007 | 2.977 | 2.372 | 0.605 | 1.255 | 23.58 | 4.60 | 18.98 | 5.122 | |||
19 | A | A | 954 | 917 | 36.8 | 1.040 | 1.348 | 2.773 | -1.425 | 0.486 | 0.75 | 11.81 | -11.06 | 0.063 | |||
20 | A | A | 924 | 913 | 11.4 | 1.012 | 2.573 | 2.320 | 0.253 | 1.109 | 40.20 | 33.49 | 6.71 | 1.200 | |||
21 | A | A | 897 | 841 | 55.9 | 1.066 | 2.753 | 1.331 | 1.422 | 2.069 | 19.30 | 5.34 | 13.96 | 3.611 | |||
22 | A | A | 823 | 825 | -2.5 | 0.997 | 1.583 | 1.733 | -0.150 | 0.914 | 3.48 | 7.43 | -3.96 | 0.468 | |||
23 | A | A | 813 | 794 | 18.4 | 1.023 | 3.200 | 5.099 | -1.899 | 0.628 | 6.30 | 6.69 | -0.39 | 0.942 | |||
24 | A | A | 738 | 684 | 54.3 | 1.079 | 1.195 | 1.212 | -0.017 | 0.986 | 36.45 | 34.15 | 2.30 | 1.067 | |||
25 | A | A | 685 | 632 | 53.2 | 1.084 | 4.468 | 2.951 | 1.517 | 1.514 | 2.61 | 1.58 | 1.03 | 1.656 | |||
26 | A | A | 441 | 426 | 15.6 | 1.037 | 2.418 | 2.611 | -0.193 | 0.926 | 25.50 | 24.03 | 1.47 | 1.061 | |||
27 | A | A | 59 | 154 | -95.0 | 0.384 | 1.994 | 1.981 | 0.014 | 1.007 | 2.74 | 2.10 | 0.65 | 1.308 | |||
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.