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Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
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III.G.7. (XIII.B.3.) (XIII.D.5.)

Compare vibrational frequencies for two calculations for C5H8 (2,3-Pentadiene)

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   2984 3027 -43.1 0.986   1.089 1.102 -0.013 0.988   19.57 30.10 -10.52 0.650
2 A A   2955 3027 -71.6 0.976   1.101 1.102 -0.001 0.999   8.30 10.30 -2.00 0.806
3 A A   2918 3008 -90.5 0.970   1.102 1.090 0.012 1.011   38.88 3.29 35.59 11.802
4 A A   2875 3008 -133.5 0.956   1.038 1.090 -0.052 0.952   10.23 3.62 6.62 2.829
5 A A   1489 2994 -1504.8 0.497   1.279 1.103 0.177 1.160   2.37 18.82 -16.44 0.126
6 A A   1464 2993 -1529.8 0.489   1.046 1.103 -0.057 0.948   4.12 18.63 -14.51 0.221
7 A A   1433 2923 -1489.6 0.490   1.841 1.036 0.805 1.777   0.00 7.26 -7.26 0.000
8 A A   1401 2922 -1521.2 0.479   1.230 1.036 0.194 1.188   0.57 50.31 -49.74 0.011
9 A A   1128 1959 -831.1 0.576   1.506 10.533 -9.027 0.143   0.15 3.10 -2.95 0.048
10 A A   1076 1478 -401.8 0.728   1.758 1.140 0.619 1.543   2.45 2.56 -0.12 0.954
11 A A   1054 1469 -415.0 0.717   1.470 1.044 0.427 1.409   1.34 6.57 -5.23 0.204
12 A A   901 1459 -558.4 0.617   1.107 1.047 0.060 1.057   21.02 5.21 15.81 4.036
13 A A   799 1458 -659.3 0.548   2.261 1.047 1.214 2.159   0.01 5.63 -5.62 0.002
14 A A   534 1404 -870.3 0.380   3.964 2.283 1.680 1.736   4.71 0.00 4.71 1149.293
15 A A   289 1380 -1090.9 0.210   2.639 1.219 1.420 2.166   0.99 2.27 -1.28 0.438
16 A A   162 1379 -1216.8 0.118   1.192 1.246 -0.054 0.957   0.12 4.71 -4.59 0.025
17 A A   136 1276 -1140.7 0.106   2.084 1.221 0.863 1.707   1.18 16.47 -15.29 0.071
18 A A   2983 1129 1853.9 2.642   1.091 1.541 -0.450 0.708   38.36 0.02 38.34 1675.205
19 B A   2954 1073 1881.2 2.753   1.101 2.158 -1.057 0.510   23.33 4.03 19.30 5.791
20 A A   2918 1064 1854.4 2.744   1.102 1.700 -0.598 0.648   39.43 1.18 38.25 33.489
21 B A   2873 1033 1840.7 2.783   1.038 1.433 -0.395 0.724   103.02 0.04 102.98 2543.817
22 A A   2010 1030 980.8 1.952   10.402 1.435 8.967 7.248   24.70 0.60 24.10 40.932
23 B A   1472 941 531.6 1.565   1.043 1.818 -0.774 0.574   4.08 10.19 -6.11 0.400
24 A A   1463 867 596.1 1.687   1.045 1.106 -0.060 0.945   4.47 22.49 -18.02 0.199
25 B A   1401 801 600.1 1.749   1.249 2.248 -0.999 0.555   10.85 0.01 10.83 786.051
26 A A   1292 674 617.4 1.916   1.217 1.289 -0.072 0.944   32.29 19.32 12.97 1.671
27 B A   1079 543 536.1 1.988   1.939 3.140 -1.202 0.617   4.01 9.78 -5.77 0.410
28 A A   1053 509 543.9 2.068   1.470 4.154 -2.685 0.354   2.04 2.97 -0.93 0.686
29 B A   925 275 649.8 3.361   2.065 2.653 -0.588 0.778   7.29 1.21 6.07 6.009
30 A A   712 205 507.1 3.472   1.319 2.496 -1.177 0.528   15.60 0.66 14.94 23.616
31 B A   563 152 411.0 3.705   2.872 1.248 1.624 2.301   12.65 0.08 12.57 150.059
32 A A   224 138 86.1 1.623   2.317 1.165 1.152 1.989   0.82 0.83 -0.01 0.994
33 B A   147 129 18.5 1.144   1.191 1.971 -0.780 0.604   0.73 1.27 -0.54 0.573
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.