return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Comparisons > Vibrations > Vibrations > 2 calculations

Compare vibrational frequencies for two calculations for C5H8O2 (Acetylacetone)


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)   Raman Activity (Å4/u)
mode number A B   A B diff. ratio   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 4.70 5.47 2.164          
2 A A   2942 3007 -65.2 0.978   1.099 1.100 -0.002 0.998   13.99 3.06 10.92 4.564          
3 A A   2923 2957 -33.8 0.989   1.059 1.058 0.001 1.001   5.12 1.43 3.69 3.581          
4 A A   2885 2929 -44.0 0.985   1.040 1.036 0.004 1.004   1.12 0.19 0.93 5.914          
5 A A   1818 1687 131.1 1.078   10.404 9.088 1.316 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 0.08 10.25 129.275          
7 A A   1454 1446 7.5 1.005   1.053 1.053 -0.000 1.000   12.98 23.50 -10.53 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 -0.016 0.989   4.82 9.03 -4.21 0.534          
10 A A   1252 1240 11.7 1.009   1.870 2.097 -0.228 0.892   30.02 25.20 4.82 1.191          
11 A A   1131 1109 22.3 1.020   1.413 1.346 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 0.134 1.067   0.50 0.37 0.13 1.364          
13 A A   931 921 10.4 1.011   1.637 1.575 0.062 1.040   1.24 0.71 0.53 1.758          
14 A A   769 770 -1.0 0.999   2.906 3.276 -0.370 0.887   0.14 0.18 -0.04 0.791          
15 A A   612 596 16.0 1.027   2.682 2.637 0.045 1.017   0.53 1.45 -0.92 0.368          
16 A A   474 465 9.1 1.020   4.647 4.508 0.139 1.031   12.86 6.79 6.07 1.895          
17 A A   302 308 -5.3 0.983   3.080 3.132 -0.051 0.984   0.69 0.83 -0.14 0.834          
18 A A   152 166 -13.2 0.920   1.445 1.114 0.331 1.297   0.14 0.10 0.04 1.436          
19 A A   142 142 -0.6 0.996   2.096 3.512 -1.417 0.597   1.53 0.76 0.77 2.015          
20 A A   43 58 -14.5 0.748   4.650 4.850 -0.200 0.959   9.40 6.92 2.48 1.359          
21 B B   2990 3052 -62.2 0.980   1.105 1.105 -0.000 1.000   14.28 4.29 9.99 3.331          
22 B B   2976 3028 -51.3 0.983   1.110 1.110 -0.000 1.000   10.74 3.36 7.37 3.192          
23 B B   2942 3007 -65.3 0.978   1.099 1.100 -0.002 0.998   3.73 0.56 3.17 6.616          
24 B B   2885 2929 -43.9 0.985   1.040 1.036 0.004 1.004   7.79 1.85 5.94 4.221          
25 B B   1799 1668 131.2 1.079   11.311 9.785 1.526 1.156   402.02 175.60 226.42 2.289          
26 B B   1454 1446 7.7 1.005   1.051 1.053 -0.002 0.998   1.35 2.41 -1.05 0.562          
27 B B   1447 1443 4.4 1.003   1.050 1.058 -0.008 0.993   22.36 26.91 -4.55 0.831          
28 B B   1395 1362 32.7 1.024   1.341 1.335 0.007 1.005   67.34 92.80 -25.46 0.726          
29 B B   1289 1217 71.8 1.059   1.703 1.876 -0.173 0.908   94.07 153.21 -59.14 0.614          
30 B B   1178 1163 15.8 1.014   2.351 2.094 0.258 1.123   136.36 88.24 48.12 1.545          
31 B B   1049 1027 22.5 1.022   1.796 1.818 -0.023 0.987   5.44 2.69 2.75 2.021          
32 B B   994 973 20.7 1.021   1.480 1.443 0.038 1.026   1.42 0.71 0.71 2.003          
33 B B   894 877 17.5 1.020   1.768 1.764 0.004 1.002   6.57 10.44 -3.87 0.629          
34 B B   779 782 -2.9 0.996   3.184 3.257 -0.073 0.978   2.09 6.45 -4.37 0.323          
35 B B   531 521 9.9 1.019   2.716 2.717 -0.001 1.000   29.86 24.79 5.08 1.205          
36 B B   487 472 14.8 1.031   3.017 2.942 0.076 1.026   11.29 1.33 9.95 8.460          
37 B B   391 397 -6.6 0.983   1.871 1.925 -0.054 0.972   1.86 1.35 0.52 1.384          
38 B B   151 165 -13.9 0.916   1.039 1.037 0.002 1.002   0.08 0.27 -0.20 0.278          
39 B B   50 66 -15.6 0.761   3.861 3.993 -0.132 0.967   13.69 11.51 2.19 1.190          
scaled by     0.8985 0.943
19 08 20 15 07

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.