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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 C4H8O (Cyclobutanol)

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'   3682 3539 143.1 1.040   1.067 1.066 0.001 1.001   29.37 16.42 12.95 1.788
2 A A'   2961 3021 -59.8 0.980   1.105 1.109 -0.004 0.997   117.64 42.91 74.73 2.742
3 A' A'   2948 3005 -56.4 0.981   1.099 1.106 -0.007 0.993   11.99 16.83 -4.84 0.713
4 A A'   2930 2969 -39.0 0.987   1.091 1.087 0.004 1.003   10.77 15.75 -4.97 0.684
5 A' A'   2908 2957 -49.0 0.983   1.066 1.061 0.005 1.005   33.52 23.71 9.81 1.414
6 A A'   2888 2935 -46.3 0.984   1.068 1.064 0.004 1.004   33.52 14.06 19.46 2.385
7 A' A'   1498 1485 12.9 1.009   1.168 1.151 0.017 1.015   8.86 5.37 3.49 1.650
8 A A'   1468 1463 4.8 1.003   1.092 1.084 0.008 1.007   3.60 6.55 -2.95 0.549
9 A' A'   1422 1387 34.5 1.025   1.311 1.252 0.059 1.047   94.64 67.25 27.39 1.407
10 A A'   1310 1294 16.4 1.013   1.545 1.533 0.012 1.008   1.39 1.82 -0.42 0.767
11 A' A'   1265 1230 35.0 1.028   1.479 1.595 -0.115 0.928   14.39 24.99 -10.60 0.576
12 A A'   1195 1181 13.7 1.012   1.432 1.429 0.003 1.002   0.30 0.04 0.26 7.190
13 A' A'   1134 1115 19.0 1.017   3.046 3.507 -0.461 0.869   154.27 85.69 68.58 1.800
14 A A'   1066 1051 14.5 1.014   1.463 1.425 0.038 1.027   31.01 69.70 -38.68 0.445
15 A' A'   945 960 -14.2 0.985   3.398 3.274 0.123 1.038   8.35 15.89 -7.54 0.525
16 A A'   883 889 -6.6 0.993   1.986 1.895 0.091 1.048   1.76 2.49 -0.73 0.708
17 A' A'   737 740 -3.3 0.995   1.486 1.482 0.004 1.003   4.91 4.00 0.91 1.226
18 A A'   596 585 11.3 1.019   2.434 2.584 -0.151 0.942   3.29 2.76 0.54 1.195
19 A' A'   442 449 -6.5 0.985   2.023 1.963 0.060 1.030   5.85 4.69 1.15 1.246
20 A A'   171 200 -29.2 0.854   1.992 2.068 -0.076 0.963   1.99 2.27 -0.28 0.877
21 A" A"   2942 3005 -62.7 0.979   1.103 1.106 -0.003 0.997   49.45 28.48 20.97 1.736
22 A A"   2883 2931 -48.2 0.984   1.066 1.062 0.004 1.004   47.89 27.76 20.13 1.725
23 A" A"   1460 1449 11.4 1.008   1.108 1.101 0.007 1.006   0.66 1.55 -0.89 0.424
24 A A"   1298 1264 33.9 1.027   1.459 1.433 0.027 1.019   2.99 0.51 2.49 5.899
25 A" A"   1251 1217 34.0 1.028   1.292 1.212 0.080 1.066   0.50 0.83 -0.32 0.607
26 A A"   1238 1206 31.9 1.026   1.266 1.307 -0.041 0.969   0.28 0.08 0.21 3.648
27 A" A"   1179 1149 30.6 1.027   1.310 1.401 -0.091 0.935   0.04 0.01 0.03 3.748
28 A A"   1027 1017 10.3 1.010   1.922 2.094 -0.172 0.918   12.52 10.60 1.92 1.181
29 A" A"   922 915 7.0 1.008   1.262 1.255 0.007 1.005   6.70 5.69 1.01 1.178
30 A A"   891 902 -10.4 0.989   2.411 2.178 0.233 1.107   0.30 0.09 0.21 3.179
31 A" A"   768 771 -2.8 0.996   1.190 1.186 0.005 1.004   0.29 1.02 -0.73 0.287
32 A A"   379 379 -0.1 1.000   3.450 2.739 0.710 1.259   38.57 56.58 -18.01 0.682
33 A" A"   290 303 -13.1 0.957   1.085 1.188 -0.103 0.913   102.03 70.64 31.38 1.444
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.