return to home page

III.G.7. (XIII.B.3.) (XIII.D.5.)

Compare vibrational frequencies for two calculations for C5H8O2 (Acetylacetone)

A = HF/6-31G*

B = MP2FC/6-31G*

  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   2990 3052 -62.3 0.980   1.104 1.105 -0.001 0.999   10.16 4.71 5.46 2.160
2 A A   2942 3007 -65.2 0.978   1.099 1.100 -0.002 0.998   13.99 3.06 10.93 4.570
3 A A   2923 2957 -33.8 0.989   1.059 1.058 0.001 1.001   5.12 1.43 3.69 3.582
4 A A   2885 2929 -44.0 0.985   1.040 1.036 0.004 1.004   1.12 0.19 0.93 5.983
5 A A   1818 1687 131.1 1.078   10.404 9.089 1.315 1.145   35.93 10.45 25.48 3.437
6 A A   1460 1448 11.6 1.008   1.098 1.072 0.026 1.024   10.33 0.07 10.26 147.140
7 A A   1454 1446 7.5 1.005   1.053 1.053 -0.000 1.000   12.98 23.50 -10.52 0.552
8 A A   1445 1433 11.7 1.008   1.055 1.092 -0.038 0.965   3.52 9.76 -6.24 0.360
9 A A   1394 1362 32.1 1.024   1.355 1.371 -0.015 0.989   4.82 9.03 -4.21 0.534
10 A A   1252 1240 11.7 1.009   1.870 2.098 -0.228 0.891   30.02 25.19 4.83 1.192
11 A A   1131 1109 22.3 1.020   1.413 1.345 0.067 1.050   1.31 1.41 -0.10 0.926
12 A A   1075 1043 31.8 1.030   2.136 2.002 0.135 1.067   0.50 0.37 0.13 1.368
13 A A   931 921 10.4 1.011   1.637 1.575 0.062 1.040   1.24 0.71 0.53 1.748
14 A A   769 770 -1.1 0.999   2.906 3.276 -0.370 0.887   0.14 0.18 -0.04 0.794
15 A A   612 596 15.9 1.027   2.682 2.638 0.044 1.017   0.53 1.45 -0.91 0.369
16 A A   474 465 9.1 1.020   4.647 4.510 0.138 1.031   12.86 6.79 6.07 1.894
17 A A   302 308 -5.3 0.983   3.080 3.131 -0.051 0.984   0.69 0.83 -0.14 0.836
18 A A   152 165 -13.0 0.922   1.445 1.117 0.327 1.293   0.14 0.10 0.04 1.441
19 A A   142 142 -0.4 0.997   2.096 3.477 -1.381 0.603   1.53 0.77 0.76 1.991
20 A A   43 58 -14.6 0.748   4.650 4.849 -0.199 0.959   9.40 6.91 2.50 1.361
21 B B   2990 3052 -62.2 0.980   1.105 1.105 -0.000 1.000   14.28 4.27 10.01 3.348
22 B B   2976 3028 -51.3 0.983   1.110 1.110 -0.000 1.000   10.74 3.37 7.37 3.187
23 B B   2942 3007 -65.3 0.978   1.099 1.100 -0.002 0.998   3.73 0.56 3.17 6.648
24 B B   2885 2929 -43.9 0.985   1.040 1.036 0.004 1.004   7.79 1.85 5.94 4.209
25 B B   1799 1668 131.1 1.079   11.311 9.781 1.530 1.156   402.02 175.53 226.50 2.290
26 B B   1454 1446 7.7 1.005   1.051 1.053 -0.002 0.998   1.35 2.39 -1.04 0.565
27 B B   1447 1443 4.4 1.003   1.050 1.058 -0.008 0.993   22.36 26.99 -4.63 0.828
28 B B   1395 1362 32.7 1.024   1.341 1.335 0.007 1.005   67.34 92.83 -25.49 0.725
29 B B   1289 1217 71.8 1.059   1.703 1.876 -0.173 0.908   94.07 153.24 -59.17 0.614
30 B B   1178 1163 15.8 1.014   2.351 2.093 0.258 1.123   136.36 88.23 48.14 1.546
31 B B   1049 1027 22.5 1.022   1.796 1.819 -0.023 0.987   5.44 2.70 2.74 2.017
32 B B   994 973 20.5 1.021   1.480 1.443 0.038 1.026   1.42 0.71 0.71 1.996
33 B B   894 877 17.5 1.020   1.768 1.764 0.004 1.002   6.57 10.46 -3.89 0.628
34 B B   779 782 -2.9 0.996   3.184 3.257 -0.073 0.978   2.09 6.44 -4.36 0.324
35 B B   531 521 9.9 1.019   2.716 2.717 -0.001 1.000   29.86 24.80 5.07 1.204
36 B B   487 472 14.9 1.032   3.017 2.941 0.076 1.026   11.29 1.33 9.96 8.483
37 B B   391 397 -6.5 0.984   1.871 1.925 -0.054 0.972   1.86 1.35 0.52 1.386
38 B B   151 165 -13.6 0.917   1.039 1.037 0.002 1.002   0.08 0.27 -0.20 0.275
39 B B   50 66 -15.6 0.761   3.861 3.994 -0.133 0.967   13.69 11.50 2.19 1.190
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.