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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 C6H8 (3-Methylenecyclopentene)

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   3056 3108 -52.0 0.983   1.116 1.117 -0.002 0.998   34.75 10.72 24.04 3.243
2 A A   3054 3075 -20.5 0.993   1.107 1.104 0.003 1.002   10.73 15.63 -4.90 0.687
3 A A   3031 3053 -22.6 0.993   1.087 1.087 0.001 1.001   6.36 1.72 4.64 3.704
4 A A   2989 3024 -34.9 0.988   1.062 1.060 0.002 1.002   11.48 4.05 7.44 2.838
5 A A   2936 2991 -54.9 0.982   1.106 1.106 0.000 1.000   42.99 19.34 23.66 2.223
6 A A   2904 2958 -53.1 0.982   1.062 1.106 -0.044 0.960   37.34 11.02 26.32 3.389
7 A A   2898 2943 -44.6 0.985   1.106 1.061 0.045 1.043   20.65 17.61 3.04 1.173
8 A A   2878 2920 -42.9 0.985   1.061 1.060 0.000 1.000   55.11 29.57 25.55 1.864
9 A A   1695 1633 61.6 1.038   5.836 5.801 0.035 1.006   36.74 7.41 29.33 4.959
10 A A   1633 1567 66.2 1.042   5.601 5.350 0.251 1.047   0.62 0.09 0.53 6.686
11 A A   1484 1472 12.0 1.008   1.104 1.102 0.002 1.002   0.81 2.69 -1.88 0.301
12 A A   1457 1447 10.0 1.007   1.088 1.085 0.003 1.003   0.52 1.16 -0.64 0.452
13 A A   1431 1409 22.2 1.016   1.238 1.256 -0.017 0.986   0.40 0.89 -0.49 0.453
14 A A   1348 1323 24.6 1.019   1.713 1.852 -0.140 0.925   0.45 0.99 -0.54 0.456
15 A A   1325 1292 32.5 1.025   1.736 1.894 -0.158 0.917   1.79 2.50 -0.71 0.717
16 A A   1274 1237 37.6 1.030   1.466 1.375 0.091 1.066   3.41 0.23 3.18 14.986
17 A A   1246 1228 18.4 1.015   2.252 2.209 0.044 1.020   1.43 1.53 -0.10 0.937
18 A A   1230 1205 25.4 1.021   1.108 1.109 -0.001 0.999   0.28 0.12 0.16 2.353
19 A A   1155 1132 23.9 1.021   1.176 1.149 0.027 1.024   1.22 0.90 0.31 1.347
20 A A   1101 1084 16.1 1.015   1.084 1.084 0.000 1.000   1.89 1.26 0.63 1.505
21 A A   1031 997 34.1 1.034   1.844 1.810 0.033 1.018   5.67 2.27 3.40 2.497
22 A A   984 989 -4.5 0.995   1.305 2.005 -0.700 0.651   4.56 2.65 1.91 1.723
23 A A   980 929 50.7 1.055   1.875 1.966 -0.091 0.954   2.70 1.61 1.09 1.676
24 A A   926 892 34.5 1.039   1.977 2.206 -0.229 0.896   1.54 5.18 -3.64 0.298
25 A A   915 878 36.8 1.042   1.336 1.235 0.101 1.082   49.56 0.62 48.94 80.414
26 A A   878 824 53.7 1.065   2.452 3.358 -0.906 0.730   5.21 0.34 4.87 15.181
27 A A   832 821 11.0 1.013   1.202 1.266 -0.064 0.949   16.10 0.02 16.08 936.145
28 A A   816 805 10.6 1.013   3.684 1.286 2.398 2.864   0.08 46.82 -46.75 0.002
29 A A   778 746 32.5 1.044   1.385 1.367 0.018 1.013   6.97 18.61 -11.64 0.375
30 A A   745 740 4.7 1.006   6.267 6.154 0.112 1.018   1.85 0.83 1.01 2.217
31 A A   673 639 34.0 1.053   1.035 1.042 -0.006 0.994   11.71 14.23 -2.52 0.823
32 A A   603 598 4.7 1.008   4.947 4.968 -0.020 0.996   0.44 0.16 0.28 2.751
33 A A   501 470 30.7 1.065   1.843 2.069 -0.226 0.891   11.92 10.74 1.18 1.110
34 A A   345 336 9.2 1.027   2.280 2.271 0.008 1.004   1.12 0.47 0.66 2.408
35 A A   282 256 26.1 1.102   2.489 2.728 -0.239 0.912   0.81 0.59 0.22 1.369
36 A A   10 59i 69.3 -0.177   1.896 1.849 0.046 1.025   0.02 0.00 0.01 5.885
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.