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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 = MP2FC/6-31G*

  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 -24.9 0.992   1.102 1.101 0.001 1.001   12.04 6.44 5.60 1.869
2 A A   3036 3070 -33.1 0.989   1.089 1.088 0.001 1.001   5.56 1.02 4.54 5.451
3 A A   2980 3025 -45.7 0.985   1.107 1.107 0.000 1.000   17.57 7.73 9.84 2.273
4 A A   2930 2975 -45.4 0.985   1.068 1.096 -0.028 0.975   55.67 20.70 34.97 2.690
5 A A   2912 2954 -41.5 0.986   1.091 1.063 0.027 1.026   13.58 13.48 0.10 1.007
6 A A   2870 2903 -33.0 0.989   1.069 1.067 0.002 1.002   46.67 27.80 18.87 1.679
7 A A   1639 1556 82.8 1.053   6.392 6.081 0.311 1.051   7.45 7.54 -0.09 0.988
8 A A   1480 1460 19.2 1.013   1.106 1.105 0.001 1.001   0.94 0.78 0.16 1.199
9 A A   1460 1444 15.8 1.011   1.088 1.093 -0.006 0.995   1.09 2.49 -1.41 0.436
10 A A   1338 1304 33.9 1.026   1.645 1.683 -0.038 0.977   0.23 0.68 -0.45 0.343
11 A A   1314 1293 20.9 1.016   1.330 1.293 0.037 1.028   3.44 3.64 -0.20 0.944
12 A A   1273 1249 23.8 1.019   1.250 1.279 -0.029 0.977   17.54 17.09 0.45 1.027
13 A A   1200 1170 30.4 1.026   1.248 1.308 -0.060 0.954   2.35 2.06 0.29 1.142
14 A A   1136 1119 17.2 1.015   1.151 1.140 0.011 1.010   0.93 0.22 0.71 4.233
15 A A   1106 1087 19.0 1.018   1.054 1.050 0.004 1.004   0.50 1.56 -1.06 0.321
16 A A   1008 999 9.0 1.009   1.598 1.675 -0.077 0.954   5.99 4.89 1.10 1.224
17 A A   967 980 -13.1 0.987   2.054 1.898 0.156 1.082   3.20 2.50 0.69 1.276
18 A A   954 902 52.3 1.058   1.242 2.608 -1.366 0.476   1.94 2.47 -0.52 0.787
19 A A   881 861 19.6 1.023   2.704 1.308 1.396 2.067   2.25 0.85 1.40 2.650
20 A A   838 844 -5.7 0.993   1.914 1.700 0.215 1.126   1.29 1.81 -0.52 0.715
21 A A   772 774 -1.9 0.998   2.720 3.393 -0.673 0.802   19.78 21.22 -1.44 0.932
22 A A   699 679 19.6 1.029   1.551 2.889 -1.338 0.537   45.03 5.87 39.16 7.670
23 A A   678 658 19.8 1.030   2.286 2.052 0.234 1.114   12.43 28.03 -15.60 0.443
24 A A   639 626 13.0 1.021   5.029 2.043 2.986 2.462   4.29 24.43 -20.15 0.175
25 A A   492 481 11.5 1.024   5.162 4.435 0.727 1.164   0.42 0.67 -0.26 0.619
26 A A   396 387 8.2 1.021   2.550 2.717 -0.167 0.939   1.97 2.72 -0.75 0.723
27 A A   142 178 -35.7 0.799   1.993 1.998 -0.005 0.998   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.