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Compare vibrational frequencies for two calculations for C4H6OS (2,3-dihydrothiophene-2-ol)


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   3691 3537 153.9 1.044   1.067 1.066 0.001 1.001   69.55 38.49 31.05 1.807          
2 A A   3073 3100 -26.9 0.991   1.102 1.101 0.001 1.000   12.59 5.82 6.77 2.164          
3 A A   3040 3072 -32.4 0.989   1.089 1.088 0.001 1.001   4.68 0.79 3.88 5.907          
4 A A   2931 2990 -58.3 0.981   1.101 1.099 0.002 1.002   54.17 5.39 48.78 10.045          
5 A A   2906 2937 -31.5 0.989   1.089 1.086 0.003 1.003   23.32 39.87 -16.55 0.585          
6 A A   2887 2914 -26.8 0.991   1.064 1.066 -0.003 0.997   26.90 9.03 17.87 2.978          
7 A A   1641 1559 81.6 1.052   6.456 6.214 0.242 1.039   7.80 5.64 2.15 1.381          
8 A A   1468 1435 32.7 1.023   1.112 1.108 0.005 1.004   1.71 4.11 -2.39 0.417          
9 A A   1415 1347 68.2 1.051   1.430 1.456 -0.026 0.982   6.00 8.80 -2.79 0.682          
10 A A   1338 1308 30.0 1.023   1.676 1.645 0.031 1.019   13.90 6.35 7.55 2.189          
11 A A   1304 1281 23.0 1.018   1.300 1.328 -0.028 0.979   21.18 25.51 -4.33 0.830          
12 A A   1276 1248 28.4 1.023   1.232 1.283 -0.051 0.960   20.93 59.59 -38.66 0.351          
13 A A   1253 1185 68.6 1.058   1.267 1.311 -0.044 0.966   129.54 35.64 93.89 3.635          
14 A A   1149 1152 -2.6 0.998   1.112 1.118 -0.006 0.994   4.56 20.35 -15.79 0.224          
15 A A   1115 1088 26.1 1.024   1.443 1.061 0.382 1.360   48.33 2.30 46.03 21.046          
16 A A   1103 1034 68.8 1.067   2.000 2.597 -0.597 0.770   89.74 60.48 29.26 1.484          
17 A A   991 986 4.4 1.004   2.223 1.840 0.384 1.209   12.00 10.21 1.78 1.175          
18 A A   976 916 60.1 1.066   1.792 2.320 -0.527 0.773   12.95 23.67 -10.72 0.547          
19 A A   954 862 92.7 1.108   1.309 2.147 -0.838 0.610   6.62 22.90 -16.29 0.289          
20 A A   911 852 58.9 1.069   2.564 1.374 1.190 1.866   5.63 1.75 3.88 3.223          
21 A A   776 796 -20.1 0.975   3.586 4.315 -0.729 0.831   23.76 25.99 -2.24 0.914          
22 A A   696 758 -61.6 0.919   1.377 4.930 -3.553 0.279   56.65 26.28 30.37 2.156          
23 A A   670 652 17.8 1.027   3.287 2.083 1.204 1.578   11.97 27.44 -15.47 0.436          
24 A A   637 628 8.8 1.014   6.149 2.024 4.125 3.039   21.52 26.20 -4.68 0.821          
25 A A   471 548 -77.2 0.859   5.815 6.000 -0.186 0.969   0.29 0.88 -0.58 0.335          
26 A A   454 407 46.2 1.113   4.547 3.398 1.149 1.338   10.50 12.37 -1.87 0.849          
27 A A   392 360 32.0 1.089   2.340 3.636 -1.296 0.644   1.02 3.96 -2.95 0.257          
28 A A   326 346 -20.5 0.941   4.125 2.631 1.494 1.568   34.74 44.39 -9.65 0.783          
29 A A   305 282 23.0 1.082   1.203 1.259 -0.056 0.955   119.80 117.45 2.35 1.020          
30 A A   69 138 -68.5 0.503   2.970 3.340 -0.371 0.889   2.09 1.57 0.53 1.337          
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.