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Compare vibrational frequencies for two calculations for C5H12S (2-Butanethiol, 3-methyl-)


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   2960 3027 -66.1 0.978   1.100 1.101 -0.002 0.998   32.92 17.41 15.52 1.892          
2 A A   2958 3024 -66.6 0.978   1.100 1.102 -0.001 0.999   39.50 21.95 17.55 1.800          
3 A A   2950 3018 -67.9 0.977   1.103 1.103 -0.001 0.999   50.94 19.26 31.68 2.645          
4 A A   2942 3009 -67.2 0.978   1.103 1.103 0.000 1.000   47.89 24.99 22.91 1.917          
5 A A   2936 3004 -67.9 0.977   1.100 1.102 -0.002 0.998   83.93 43.40 40.53 1.934          
6 A A   2925 2999 -73.4 0.976   1.102 1.103 -0.001 0.999   1.31 0.19 1.12 6.882          
7 A A   2907 2930 -23.1 0.992   1.086 1.080 0.007 1.006   20.48 29.75 -9.27 0.688          
8 A A   2888 2928 -40.6 0.986   1.037 1.038 -0.001 0.999   22.77 14.28 8.49 1.594          
9 A A   2880 2924 -43.1 0.985   1.042 1.042 0.000 1.000   38.91 14.56 24.35 2.672          
10 A A   2874 2921 -46.8 0.984   1.041 1.037 0.004 1.004   17.86 10.32 7.54 1.731          
11 A A   2871 2908 -37.1 0.987   1.084 1.083 0.001 1.001   5.52 3.18 2.34 1.735          
12 A A   2617 2621 -3.7 0.999   1.039 1.038 0.000 1.000   27.00 18.81 8.19 1.435          
13 A A   1499 1493 5.4 1.004   1.048 1.048 0.000 1.000   2.35 3.25 -0.91 0.721          
14 A A   1484 1478 6.4 1.004   1.044 1.054 -0.010 0.991   14.09 10.51 3.58 1.340          
15 A A   1483 1476 6.5 1.004   1.058 1.046 0.012 1.011   4.28 15.02 -10.75 0.285          
16 A A   1474 1466 7.2 1.005   1.046 1.048 -0.002 0.998   2.79 3.16 -0.37 0.883          
17 A A   1471 1463 8.2 1.006   1.049 1.048 0.001 1.001   1.79 3.34 -1.56 0.534          
18 A A   1466 1458 7.8 1.005   1.051 1.052 -0.000 1.000   0.73 1.77 -1.05 0.410          
19 A A   1418 1395 23.7 1.017   1.226 1.224 0.003 1.002   4.06 6.85 -2.79 0.593          
20 A A   1409 1384 24.9 1.018   1.242 1.237 0.004 1.003   4.02 9.72 -5.70 0.414          
21 A A   1402 1375 26.1 1.019   1.282 1.280 0.003 1.002   1.74 3.99 -2.25 0.437          
22 A A   1374 1347 27.3 1.020   1.416 1.492 -0.075 0.950   1.32 0.87 0.45 1.511          
23 A A   1336 1319 17.2 1.013   1.359 1.391 -0.031 0.978   0.58 0.66 -0.08 0.874          
24 A A   1307 1289 17.1 1.013   1.291 1.293 -0.002 0.999   5.92 5.46 0.47 1.085          
25 A A   1246 1234 12.0 1.010   1.325 1.351 -0.025 0.981   38.17 25.83 12.33 1.477          
26 A A   1174 1172 2.8 1.002   1.748 1.773 -0.026 0.986   3.33 2.64 0.69 1.262          
27 A A   1160 1153 7.2 1.006   1.804 1.872 -0.067 0.964   7.42 5.65 1.77 1.314          
28 A A   1123 1129 -6.3 0.994   1.989 2.118 -0.129 0.939   1.22 0.68 0.54 1.795          
29 A A   1062 1065 -2.9 0.997   1.557 2.016 -0.459 0.772   2.72 1.37 1.35 1.989          
30 A A   1016 1021 -4.7 0.995   1.867 1.685 0.183 1.108   6.79 8.31 -1.52 0.817          
31 A A   966 960 5.7 1.006   1.259 1.225 0.034 1.028   0.76 2.93 -2.17 0.259          
32 A A   942 946 -4.4 0.995   1.513 1.401 0.112 1.080   0.07 0.57 -0.51 0.116          
33 A A   913 910 3.1 1.003   1.147 2.015 -0.868 0.569   0.59 2.01 -1.43 0.292          
34 A A   892 907 -14.5 0.984   2.087 1.151 0.936 1.814   2.11 0.92 1.19 2.285          
35 A A   885 878 6.8 1.008   1.238 1.170 0.069 1.059   5.42 4.69 0.73 1.156          
36 A A   765 777 -12.2 0.984   2.421 2.262 0.159 1.070   3.33 2.23 1.10 1.495          
37 A A   669 685 -15.7 0.977   2.671 2.624 0.046 1.018   4.86 1.31 3.55 3.721          
38 A A   459 466 -6.9 0.985   2.693 2.634 0.059 1.023   0.56 0.37 0.19 1.510          
39 A A   394 398 -4.4 0.989   2.330 2.293 0.037 1.016   0.63 0.43 0.21 1.485          
40 A A   362 368 -6.2 0.983   2.597 2.543 0.053 1.021   0.20 0.12 0.08 1.699          
41 A A   353 362 -8.5 0.976   1.818 1.761 0.058 1.033   0.36 0.43 -0.06 0.852          
42 A A   323 326 -3.5 0.989   2.868 2.795 0.074 1.026   1.40 1.17 0.22 1.191          
43 A A   250 251 -1.5 0.994   1.797 1.896 -0.099 0.948   1.66 1.22 0.44 1.364          
44 A A   229 232 -2.7 0.988   1.313 1.251 0.062 1.049   3.62 3.68 -0.06 0.982          
45 A A   222 227 -4.9 0.978   1.069 1.099 -0.030 0.972   0.37 0.16 0.21 2.329          
46 A A   192 196 -4.2 0.978   1.272 1.180 0.092 1.078   2.56 7.51 -4.95 0.341          
47 A A   172 180 -8.2 0.954   1.272 1.404 -0.132 0.906   16.58 12.28 4.30 1.350          
48 A A   55 64 -9.3 0.856   2.766 2.711 0.054 1.020   2.26 1.88 0.38 1.205          
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.