National Institute of Standards and Technology
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 C6H12 ((E)-3-methylpent-2-ene)

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   2983 3035 -52.3 0.983   1.093 1.097 -0.004 0.996   73.71 28.62 45.09 2.576
2 A A   2975 3023 -47.5 0.984   1.090 1.101 -0.010 0.991   18.41 26.01 -7.60 0.708
3 A A   2956 3018 -61.3 0.980   1.097 1.103 -0.006 0.995   14.40 21.88 -7.48 0.658
4 A A   2942 3010 -68.3 0.977   1.103 1.103 -0.000 1.000   59.17 30.27 28.89 1.955
5 A A   2933 3002 -68.9 0.977   1.103 1.089 0.013 1.012   62.68 12.85 49.83 4.879
6 A A   2913 2984 -70.7 0.976   1.100 1.101 -0.002 0.999   37.99 20.35 17.64 1.867
7 A A   2908 2982 -74.2 0.975   1.097 1.101 -0.005 0.996   18.18 17.95 0.22 1.012
8 A A   2905 2960 -54.6 0.982   1.101 1.101 -0.000 1.000   35.11 15.12 19.99 2.322
9 A A   2880 2928 -48.8 0.983   1.039 1.035 0.003 1.003   38.70 22.82 15.89 1.696
10 A A   2874 2921 -46.6 0.984   1.042 1.039 0.003 1.003   18.67 14.38 4.29 1.298
11 A A   2869 2918 -48.9 0.983   1.042 1.038 0.004 1.004   66.93 29.43 37.50 2.274
12 A A   2861 2904 -43.5 0.985   1.068 1.063 0.005 1.005   39.20 28.17 11.03 1.391
13 A A   1715 1660 55.5 1.033   6.500 6.200 0.300 1.048   1.58 0.90 0.69 1.764
14 A A   1486 1482 4.8 1.003   1.076 1.059 0.018 1.017   1.80 1.85 -0.05 0.974
15 A A   1481 1478 3.7 1.003   1.062 1.057 0.004 1.004   8.83 12.10 -3.27 0.729
16 A A   1479 1474 5.4 1.004   1.053 1.063 -0.010 0.991   2.60 2.02 0.58 1.289
17 A A   1472 1465 6.1 1.004   1.054 1.053 0.001 1.001   5.52 10.85 -5.33 0.509
18 A A   1470 1463 6.5 1.004   1.047 1.059 -0.013 0.988   5.30 5.40 -0.10 0.982
19 A A   1465 1458 7.1 1.005   1.048 1.049 -0.001 0.999   2.94 4.45 -1.51 0.660
20 A A   1461 1452 9.1 1.006   1.058 1.063 -0.005 0.995   0.54 0.47 0.08 1.163
21 A A   1416 1393 23.3 1.017   1.272 1.228 0.044 1.036   2.32 5.91 -3.59 0.393
22 A A   1412 1386 25.6 1.018   1.347 1.446 -0.098 0.932   0.74 1.68 -0.94 0.438
23 A A   1401 1380 21.5 1.016   1.247 1.240 0.007 1.005   0.86 2.23 -1.37 0.385
24 A A   1361 1339 21.4 1.016   1.239 1.246 -0.007 0.995   1.45 1.24 0.20 1.164
25 A A   1346 1320 25.4 1.019   1.554 1.687 -0.133 0.921   9.96 2.83 7.13 3.523
26 A A   1262 1250 12.5 1.010   1.175 1.192 -0.017 0.985   0.14 0.24 -0.10 0.588
27 A A   1205 1201 4.3 1.004   2.222 2.083 0.138 1.066   3.31 2.76 0.55 1.200
28 A A   1117 1112 4.8 1.004   1.700 1.924 -0.224 0.883   2.96 3.67 -0.71 0.806
29 A A   1081 1069 12.0 1.011   1.776 1.911 -0.136 0.929   7.78 4.66 3.12 1.668
30 A A   1060 1059 0.7 1.001   1.807 1.699 0.108 1.064   0.17 4.85 -4.67 0.036
31 A A   1057 1029 28.3 1.027   1.512 1.494 0.018 1.012   3.52 0.61 2.91 5.749
32 A A   1028 1016 11.9 1.012   1.378 1.475 -0.098 0.934   0.99 0.82 0.17 1.206
33 A A   984 991 -6.8 0.993   1.726 1.607 0.120 1.075   1.61 2.99 -1.38 0.539
34 A A   958 966 -8.5 0.991   1.691 1.578 0.113 1.072   4.92 5.75 -0.82 0.857
35 A A   894 907 -12.7 0.986   2.045 1.767 0.278 1.157   0.99 0.82 0.17 1.211
36 A A   851 806 45.2 1.056   1.188 1.176 0.012 1.010   11.46 12.44 -0.98 0.921
37 A A   766 763 2.1 1.003   1.158 1.176 -0.018 0.985   1.06 2.29 -1.24 0.461
38 A A   719 728 -9.5 0.987   2.681 2.496 0.185 1.074   1.32 1.53 -0.21 0.863
39 A A   537 525 12.5 1.024   2.311 2.375 -0.064 0.973   4.18 4.08 0.10 1.025
40 A A   476 465 11.6 1.025   2.823 2.935 -0.112 0.962   2.29 2.82 -0.54 0.809
41 A A   388 390 -1.8 0.995   2.148 2.076 0.072 1.035   0.30 0.34 -0.04 0.873
42 A A   308 301 6.4 1.021   2.559 2.446 0.113 1.046   0.63 0.21 0.42 3.019
43 A A   297 297 -0.0 1.000   2.309 2.348 -0.039 0.983   0.27 0.56 -0.29 0.478
44 A A   228 236 -8.3 0.965   1.377 1.317 0.060 1.045   0.15 0.08 0.07 1.834
45 A A   181 179 1.6 1.009   1.613 1.689 -0.076 0.955   0.82 0.95 -0.13 0.861
46 A A   107 106 1.7 1.017   1.247 1.181 0.066 1.056   0.26 0.37 -0.11 0.703
47 A A   103 89 13.4 1.150   1.032 1.038 -0.007 0.994   0.23 0.26 -0.03 0.872
48 A A   53 67 -14.5 0.784   1.849 2.114 -0.266 0.874   0.01 0.04 -0.03 0.321
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.