III.G.7. (XIII.B.3.) (XIII.D.5.) |
Compare vibrational frequencies for two calculations for C4H9NO (Butanamide)
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 | 3561 | 3538 | 22.8 | 1.006 | 1.105 | 1.104 | 0.002 | 1.001 | 49.25 | 39.70 | 9.55 | 1.240 | |||
2 | A | A | 3446 | 3411 | 35.3 | 1.010 | 1.047 | 1.046 | 0.001 | 1.001 | 52.62 | 46.53 | 6.08 | 1.131 | |||
3 | A | A | 2949 | 3012 | -63.2 | 0.979 | 1.104 | 1.103 | 0.001 | 1.001 | 68.16 | 39.95 | 28.21 | 1.706 | |||
4 | A | A | 2935 | 3010 | -75.5 | 0.975 | 1.100 | 1.103 | -0.003 | 0.997 | 58.83 | 31.25 | 27.58 | 1.882 | |||
5 | A | A | 2915 | 2993 | -77.5 | 0.974 | 1.101 | 1.103 | -0.002 | 0.998 | 21.60 | 0.76 | 20.84 | 28.489 | |||
6 | A | A | 2904 | 2956 | -51.3 | 0.983 | 1.069 | 1.099 | -0.030 | 0.973 | 14.09 | 11.74 | 2.35 | 1.200 | |||
7 | A | A | 2896 | 2947 | -51.5 | 0.983 | 1.098 | 1.066 | 0.033 | 1.031 | 18.40 | 15.80 | 2.60 | 1.164 | |||
8 | A | A | 2872 | 2923 | -50.9 | 0.983 | 1.042 | 1.036 | 0.005 | 1.005 | 41.66 | 22.08 | 19.59 | 1.887 | |||
9 | A | A | 2865 | 2907 | -41.6 | 0.986 | 1.059 | 1.061 | -0.002 | 0.998 | 15.30 | 11.20 | 4.10 | 1.366 | |||
10 | A | A | 1778 | 1711 | 66.9 | 1.039 | 9.641 | 8.474 | 1.167 | 1.138 | 379.35 | 229.97 | 149.37 | 1.650 | |||
11 | A | A | 1615 | 1568 | 46.7 | 1.030 | 1.224 | 1.250 | -0.027 | 0.978 | 130.36 | 107.84 | 22.52 | 1.209 | |||
12 | A | A | 1485 | 1481 | 3.6 | 1.002 | 1.089 | 1.077 | 0.012 | 1.011 | 3.86 | 5.65 | -1.79 | 0.683 | |||
13 | A | A | 1478 | 1476 | 1.6 | 1.001 | 1.042 | 1.043 | -0.001 | 0.999 | 5.44 | 7.22 | -1.78 | 0.753 | |||
14 | A | A | 1469 | 1467 | 2.4 | 1.002 | 1.057 | 1.059 | -0.002 | 0.998 | 2.52 | 2.81 | -0.29 | 0.896 | |||
15 | A | A | 1453 | 1445 | 8.4 | 1.006 | 1.096 | 1.091 | 0.005 | 1.005 | 5.41 | 5.78 | -0.36 | 0.937 | |||
16 | A | A | 1419 | 1390 | 29.7 | 1.021 | 1.886 | 1.335 | 0.551 | 1.412 | 59.27 | 10.42 | 48.84 | 5.687 | |||
17 | A | A | 1406 | 1382 | 24.6 | 1.018 | 1.310 | 2.007 | -0.698 | 0.652 | 12.14 | 60.26 | -48.12 | 0.201 | |||
18 | A | A | 1336 | 1320 | 16.0 | 1.012 | 1.739 | 1.795 | -0.056 | 0.969 | 56.09 | 51.08 | 5.01 | 1.098 | |||
19 | A | A | 1304 | 1285 | 18.7 | 1.015 | 1.093 | 1.137 | -0.044 | 0.962 | 2.87 | 13.34 | -10.47 | 0.215 | |||
20 | A | A | 1242 | 1225 | 16.9 | 1.014 | 1.701 | 1.475 | 0.225 | 1.153 | 112.24 | 36.09 | 76.15 | 3.110 | |||
21 | A | A | 1235 | 1222 | 13.5 | 1.011 | 1.319 | 1.413 | -0.093 | 0.934 | 1.16 | 15.21 | -14.05 | 0.076 | |||
22 | A | A | 1114 | 1107 | 7.0 | 1.006 | 2.028 | 2.127 | -0.099 | 0.954 | 1.68 | 1.11 | 0.57 | 1.513 | |||
23 | A | A | 1105 | 1087 | 18.4 | 1.017 | 1.656 | 1.553 | 0.103 | 1.066 | 2.41 | 1.57 | 0.84 | 1.532 | |||
24 | A | A | 1060 | 1049 | 11.1 | 1.011 | 1.888 | 2.094 | -0.207 | 0.901 | 4.00 | 0.51 | 3.48 | 7.806 | |||
25 | A | A | 1008 | 1029 | -21.1 | 0.980 | 2.320 | 1.984 | 0.336 | 1.169 | 2.02 | 2.98 | -0.96 | 0.677 | |||
26 | A | A | 897 | 908 | -10.6 | 0.988 | 2.064 | 1.889 | 0.175 | 1.092 | 2.63 | 3.31 | -0.68 | 0.794 | |||
27 | A | A | 871 | 865 | 6.7 | 1.008 | 1.377 | 1.367 | 0.010 | 1.008 | 3.50 | 0.85 | 2.65 | 4.114 | |||
28 | A | A | 824 | 824 | -0.3 | 1.000 | 2.474 | 2.403 | 0.071 | 1.029 | 1.07 | 2.53 | -1.46 | 0.423 | |||
29 | A | A | 731 | 728 | 2.8 | 1.004 | 1.218 | 1.182 | 0.036 | 1.030 | 8.89 | 7.55 | 1.34 | 1.177 | |||
30 | A | A | 611 | 613 | -2.5 | 0.996 | 1.951 | 2.042 | -0.092 | 0.955 | 14.57 | 9.92 | 4.66 | 1.470 | |||
31 | A | A | 602 | 590 | 11.6 | 1.020 | 2.584 | 2.394 | 0.190 | 1.079 | 28.39 | 29.44 | -1.05 | 0.964 | |||
32 | A | A | 484 | 480 | 3.6 | 1.007 | 1.267 | 1.425 | -0.158 | 0.889 | 6.85 | 18.75 | -11.90 | 0.365 | |||
33 | A | A | 418 | 411 | 6.9 | 1.017 | 2.848 | 2.733 | 0.116 | 1.042 | 2.64 | 1.99 | 0.65 | 1.324 | |||
34 | A | A | 330 | 332 | -1.9 | 0.994 | 3.684 | 3.605 | 0.079 | 1.022 | 4.26 | 3.64 | 0.61 | 1.169 | |||
35 | A | A | 235 | 298 | -63.8 | 0.786 | 1.077 | 1.255 | -0.178 | 0.858 | 0.61 | 259.95 | -259.33 | 0.002 | |||
36 | A | A | 214 | 242 | -28.0 | 0.884 | 1.226 | 1.081 | 0.145 | 1.134 | 294.80 | 0.53 | 294.28 | 560.461 | |||
37 | A | A | 176 | 178 | -1.9 | 0.990 | 3.418 | 3.352 | 0.065 | 1.020 | 9.74 | 8.96 | 0.78 | 1.088 | |||
38 | A | A | 96 | 91 | 4.6 | 1.050 | 2.479 | 2.507 | -0.028 | 0.989 | 0.80 | 0.26 | 0.54 | 3.071 | |||
39 | A | A | 23 | 22 | 1.5 | 1.070 | 2.017 | 1.989 | 0.029 | 1.014 | 2.02 | 3.64 | -1.61 | 0.557 | |||
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.