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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 C4H6S (Thiophene, 2,3-dihydro-)

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   3073 3098 -24.7 0.992   1.102 1.101 0.001 1.001   12.04 6.46 5.58 1.863
2 A A   3036 3070 -33.3 0.989   1.089 1.088 0.001 1.001   5.56 1.00 4.56 5.559
3 A A   2980 3025 -45.3 0.985   1.107 1.107 0.000 1.000   17.58 7.74 9.84 2.271
4 A A   2930 2975 -45.2 0.985   1.068 1.096 -0.028 0.975   55.67 20.67 35.00 2.693
5 A A   2912 2953 -40.9 0.986   1.091 1.063 0.027 1.026   13.53 13.56 -0.03 0.998
6 A A   2870 2903 -32.9 0.989   1.069 1.067 0.002 1.002   46.67 27.84 18.83 1.677
7 A A   1639 1556 83.4 1.054   6.392 6.075 0.317 1.052   7.45 7.55 -0.10 0.987
8 A A   1480 1460 19.1 1.013   1.106 1.105 0.001 1.001   0.94 0.78 0.16 1.201
9 A A   1460 1444 15.7 1.011   1.088 1.093 -0.006 0.995   1.08 2.49 -1.40 0.436
10 A A   1338 1304 33.8 1.026   1.645 1.682 -0.038 0.978   0.23 0.68 -0.44 0.346
11 A A   1314 1293 20.8 1.016   1.330 1.293 0.037 1.028   3.43 3.66 -0.22 0.939
12 A A   1273 1250 23.7 1.019   1.250 1.280 -0.030 0.977   17.54 17.08 0.46 1.027
13 A A   1200 1169 30.5 1.026   1.248 1.308 -0.059 0.954   2.35 2.06 0.29 1.140
14 A A   1136 1119 17.1 1.015   1.151 1.140 0.011 1.010   0.93 0.22 0.70 4.155
15 A A   1106 1087 19.0 1.017   1.054 1.050 0.003 1.003   0.50 1.57 -1.07 0.319
16 A A   1008 999 8.9 1.009   1.598 1.673 -0.076 0.955   5.99 4.91 1.08 1.220
17 A A   967 980 -12.9 0.987   2.054 1.901 0.153 1.081   3.19 2.51 0.68 1.271
18 A A   954 902 52.3 1.058   1.242 2.608 -1.366 0.476   1.94 2.46 -0.52 0.790
19 A A   881 861 19.5 1.023   2.703 1.309 1.394 2.065   2.25 0.84 1.41 2.673
20 A A   838 844 -5.7 0.993   1.914 1.699 0.215 1.127   1.29 1.82 -0.53 0.710
21 A A   772 775 -2.4 0.997   2.719 3.394 -0.674 0.801   19.78 21.23 -1.45 0.932
22 A A   699 680 19.1 1.028   1.551 2.901 -1.349 0.535   45.03 5.68 39.35 7.929
23 A A   678 658 19.6 1.030   2.284 2.060 0.224 1.109   12.47 27.94 -15.47 0.446
24 A A   639 626 13.0 1.021   5.029 2.027 3.002 2.481   4.29 24.73 -20.45 0.173
25 A A   492 481 11.4 1.024   5.165 4.433 0.731 1.165   0.42 0.68 -0.26 0.615
26 A A   396 388 8.0 1.021   2.550 2.715 -0.165 0.939   1.97 2.73 -0.76 0.722
27 A A   142 178 -36.0 0.798   1.993 1.999 -0.006 0.997   1.44 1.35 0.09 1.068
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.