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Compare vibrational frequencies for two calculations for C2H3OC2H5 (Ethene, ethoxy-)


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   3092 3153 -61.6 0.980   1.119 1.119 -0.000 1.000   14.27 4.64 9.64 3.079          
2 A A   3018 3059 -40.6 0.987   1.077 1.064 0.013 1.012   4.43 0.34 4.10 13.095          
3 A A   2996 3040 -43.7 0.986   1.078 1.105 -0.027 0.976   22.13 18.04 4.09 1.226          
4 A A   2960 3028 -68.0 0.978   1.105 1.103 0.002 1.002   47.85 18.41 29.44 2.599          
5 A A   2949 3008 -59.1 0.980   1.102 1.089 0.014 1.013   43.49 20.66 22.84 2.105          
6 A A   2898 2945 -47.0 0.984   1.108 1.109 -0.001 0.999   54.64 42.42 12.22 1.288          
7 A A   2890 2942 -52.4 0.982   1.038 1.036 0.002 1.002   24.92 11.61 13.31 2.146          
8 A A   2866 2895 -29.0 0.990   1.057 1.057 -0.000 1.000   53.49 43.77 9.72 1.222          
9 A A   1697 1641 56.5 1.034   4.273 4.348 -0.075 0.983   176.29 111.05 65.23 1.587          
10 A A   1510 1498 11.9 1.008   1.097 1.097 0.000 1.000   7.81 6.09 1.73 1.284          
11 A A   1478 1475 2.7 1.002   1.058 1.049 0.009 1.008   2.40 3.66 -1.26 0.656          
12 A A   1463 1460 3.1 1.002   1.041 1.042 -0.001 0.999   3.27 5.45 -2.19 0.599          
13 A A   1434 1403 30.7 1.022   1.318 1.328 -0.010 0.992   19.63 16.84 2.79 1.165          
14 A A   1411 1384 26.8 1.019   1.264 1.243 0.021 1.017   57.68 28.15 29.54 2.049          
15 A A   1384 1353 31.1 1.023   1.243 1.264 -0.021 0.983   48.67 49.26 -0.59 0.988          
16 A A   1320 1294 26.0 1.020   1.188 1.174 0.014 1.012   3.65 3.26 0.39 1.120          
17 A A   1284 1259 25.1 1.020   1.096 1.130 -0.033 0.970   1.24 0.22 1.01 5.539          
18 A A   1199 1178 21.2 1.018   3.137 2.915 0.221 1.076   234.56 156.59 77.96 1.498          
19 A A   1167 1148 18.8 1.016   1.577 1.588 -0.011 0.993   32.29 43.27 -10.99 0.746          
20 A A   1147 1115 32.1 1.029   3.314 2.735 0.578 1.211   158.27 99.96 58.31 1.583          
21 A A   1068 1061 7.0 1.007   2.105 2.664 -0.559 0.790   14.35 24.87 -10.53 0.577          
22 A A   997 955 42.2 1.044   1.157 1.858 -0.701 0.623   14.95 10.78 4.17 1.387          
23 A A   958 927 31.0 1.033   2.081 1.095 0.986 1.901   8.16 24.97 -16.81 0.327          
24 A A   893 830 62.8 1.076   1.370 1.877 -0.507 0.730   73.95 5.69 68.26 12.994          
25 A A   848 799 49.0 1.061   1.817 1.100 0.717 1.652   7.12 0.80 6.32 8.906          
26 A A   799 772 26.3 1.034   1.092 1.358 -0.266 0.804   0.22 52.25 -52.03 0.004          
27 A A   708 683 25.7 1.038   1.471 1.596 -0.125 0.922   2.02 2.06 -0.04 0.979          
28 A A   480 472 7.6 1.016   2.637 2.680 -0.043 0.984   2.66 1.74 0.92 1.528          
29 A A   421 420 0.5 1.001   2.946 2.884 0.062 1.021   1.36 1.88 -0.53 0.720          
30 A A   246 256 -9.2 0.964   1.127 1.140 -0.013 0.989   0.99 0.79 0.20 1.260          
31 A A   207 210 -2.4 0.989   2.563 2.438 0.125 1.051   0.83 0.89 -0.06 0.931          
32 A A   86 83 2.9 1.034   3.010 3.027 -0.017 0.994   4.03 3.14 0.89 1.284          
33 A A   46 65 -19.3 0.704   2.095 2.125 -0.030 0.986   1.37 1.54 -0.17 0.892          
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.