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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)   Raman Activity (Å4/u)
mode number A B   A B diff. ratio   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   3037 3070 -33.2 0.989   1.089 1.088 0.001 1.001   5.56 1.00 4.56 5.557          
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   55.70 20.67 35.03 2.695          
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 -32.8 0.989   1.069 1.067 0.002 1.002   46.66 27.84 18.82 1.676          
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 1.203          
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 33.7 1.026   1.644 1.682 -0.038 0.977   0.23 0.68 -0.44 0.344          
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 23.6 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   0.92 0.22 0.70 4.154          
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 -0.075 0.955   5.98 4.91 1.07 1.219          
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 0.789          
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 -5.8 0.993   1.914 1.699 0.215 1.127   1.30 1.82 -0.53 0.711          
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   1.553 2.901 -1.348 0.535   44.99 5.68 39.31 7.922          
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   5.032 2.027 3.005 2.483   4.28 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
19 08 20 15 07

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.