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Compare vibrational frequencies for two calculations for C4H6OS (4,5-dihydrothiophene-3-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   3694 3549 144.8 1.041   1.067 1.066 0.001 1.001   87.11 59.96 27.15 1.453          
2 A A   3084 3110 -26.2 0.992   1.096 1.095 0.001 1.001   7.69 5.29 2.40 1.453          
3 A A   2982 3027 -44.7 0.985   1.107 1.107 -0.001 1.000   15.60 6.91 8.69 2.257          
4 A A   2928 2960 -31.4 0.989   1.064 1.073 -0.010 0.991   44.03 28.57 15.46 1.541          
5 A A   2895 2948 -52.3 0.982   1.104 1.091 0.013 1.012   20.02 5.34 14.69 3.750          
6 A A   2868 2901 -32.6 0.989   1.060 1.060 -0.000 1.000   50.10 29.02 21.08 1.726          
7 A A   1708 1635 72.6 1.044   6.947 6.207 0.740 1.119   57.46 24.11 33.35 2.383          
8 A A   1478 1457 20.3 1.014   1.114 1.113 0.001 1.001   3.16 2.06 1.10 1.532          
9 A A   1458 1442 16.1 1.011   1.092 1.091 0.001 1.001   0.92 3.25 -2.33 0.283          
10 A A   1368 1328 40.4 1.030   2.391 2.557 -0.166 0.935   119.86 106.90 12.96 1.121          
11 A A   1304 1285 18.6 1.014   1.342 1.264 0.078 1.062   33.54 13.06 20.48 2.569          
12 A A   1286 1251 34.8 1.028   1.351 1.406 -0.055 0.961   68.89 64.28 4.61 1.072          
13 A A   1221 1201 20.0 1.017   1.562 1.761 -0.199 0.887   1.60 0.08 1.52 20.872          
14 A A   1174 1154 19.6 1.017   1.295 1.304 -0.009 0.993   23.64 16.89 6.75 1.400          
15 A A   1153 1126 27.1 1.024   1.526 1.358 0.168 1.123   102.50 61.87 40.63 1.657          
16 A A   1130 1109 21.4 1.019   1.132 1.156 -0.024 0.979   12.67 29.33 -16.65 0.432          
17 A A   999 991 8.0 1.008   1.579 1.607 -0.028 0.983   3.41 2.90 0.51 1.177          
18 A A   956 972 -16.0 0.984   2.327 2.156 0.171 1.079   1.56 0.97 0.58 1.600          
19 A A   891 892 -1.1 0.999   2.469 2.339 0.130 1.056   19.63 19.54 0.09 1.005          
20 A A   828 805 23.1 1.029   1.387 2.905 -1.518 0.477   46.75 30.84 15.92 1.516          
21 A A   807 793 14.5 1.018   2.618 2.459 0.159 1.065   31.50 0.07 31.43 422.296          
22 A A   789 734 55.1 1.075   2.391 1.355 1.036 1.765   2.28 36.13 -33.85 0.063          
23 A A   680 677 3.5 1.005   3.629 3.489 0.141 1.040   4.23 2.34 1.89 1.806          
24 A A   530 521 9.4 1.018   5.617 5.756 -0.139 0.976   3.70 3.24 0.45 1.140          
25 A A   493 482 11.7 1.024   7.051 6.192 0.859 1.139   1.58 1.76 -0.18 0.899          
26 A A   449 419 30.5 1.073   2.221 2.271 -0.049 0.978   4.62 10.66 -6.04 0.433          
27 A A   369 357 11.3 1.032   4.554 4.467 0.087 1.019   5.95 6.23 -0.28 0.955          
28 A A   242 252 -10.1 0.960   5.022 1.333 3.688 3.767   2.06 81.34 -79.28 0.025          
29 A A   194 229 -35.2 0.846   1.140 2.931 -1.791 0.389   146.66 42.40 104.25 3.459          
30 A A   143 168 -25.3 0.850   1.959 2.154 -0.195 0.910   9.14 8.58 0.56 1.065          
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.