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Compare vibrational frequencies for two calculations for H2OCH3OCH3 (water dimethylether dimer)


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   3740 3655 85.1 1.023   1.080 1.076 0.003 1.003   133.56 105.82 27.73 1.262          
2 A A   3626 3494 131.3 1.038   1.049 1.050 -0.002 0.998   185.14 230.85 -45.71 0.802          
3 A A   2987 3057 -69.9 0.977   1.100 1.102 -0.002 0.999   29.33 10.73 18.60 2.733          
4 A A   2976 3041 -65.0 0.979   1.100 1.102 -0.002 0.998   42.01 20.49 21.53 2.051          
5 A A   2912 2971 -58.5 0.980   1.106 1.108 -0.002 0.998   132.60 13.65 118.95 9.712          
6 A A   2910 2964 -54.2 0.982   1.107 1.106 0.000 1.000   15.99 82.40 -66.41 0.194          
7 A A   2870 2901 -31.1 0.989   1.037 1.035 0.002 1.002   63.02 45.41 17.61 1.388          
8 A A   2858 2894 -36.7 0.987   1.035 1.033 0.002 1.001   46.38 39.29 7.09 1.180          
9 A A   1662 1665 -2.3 0.999   1.079 1.078 0.001 1.001   97.12 73.47 23.66 1.322          
10 A A   1499 1488 10.5 1.007   1.091 1.061 0.030 1.029   0.24 0.96 -0.72 0.247          
11 A A   1484 1474 10.3 1.007   1.058 1.054 0.004 1.003   7.93 11.90 -3.98 0.666          
12 A A   1483 1469 14.4 1.010   1.060 1.055 0.004 1.004   9.06 13.10 -4.05 0.691          
13 A A   1482 1459 23.0 1.016   1.117 1.062 0.055 1.052   2.78 0.07 2.71 38.615          
14 A A   1473 1453 19.8 1.014   1.047 1.147 -0.100 0.913   0.10 0.63 -0.54 0.153          
15 A A   1449 1423 25.9 1.018   1.130 1.125 0.005 1.005   12.89 4.87 8.02 2.645          
16 A A   1263 1227 36.0 1.029   1.593 1.550 0.043 1.028   12.97 3.84 9.12 3.374          
17 A A   1205 1161 44.6 1.038   3.075 1.733 1.342 1.775   159.11 45.92 113.19 3.465          
18 A A   1183 1156 26.9 1.023   1.343 1.869 -0.526 0.719   13.05 54.41 -41.36 0.240          
19 A A   1150 1125 25.8 1.023   1.211 1.201 0.011 1.009   0.00 0.03 -0.03 0.100          
20 A A   1105 1080 25.0 1.023   1.687 1.804 -0.118 0.935   50.62 39.54 11.08 1.280          
21 A A   930 906 24.8 1.027   3.740 4.155 -0.415 0.900   56.98 46.33 10.65 1.230          
22 A A   523 615 -91.9 0.851   1.039 1.037 0.003 1.003   177.07 183.31 -6.24 0.966          
23 A A   401 404 -3.6 0.991   2.360 2.341 0.019 1.008   5.10 5.20 -0.10 0.981          
24 A A   261 307 -46.6 0.848   1.213 1.136 0.077 1.068   80.87 89.93 -9.06 0.899          
25 A A   229 249 -20.4 0.918   1.153 1.294 -0.141 0.891   40.78 26.33 14.45 1.549          
26 A A   189 198 -9.0 0.955   1.031 1.035 -0.004 0.996   0.41 0.50 -0.09 0.827          
27 A A   130 162 -31.3 0.806   2.907 3.313 -0.406 0.877   30.94 18.41 12.53 1.681          
28 A A   123 153 -30.1 0.804   1.262 1.143 0.119 1.104   99.81 107.97 -8.16 0.924          
29 A A   49 83 -34.5 0.587   2.828 2.992 -0.163 0.945   9.69 11.40 -1.71 0.850          
30 A A   28 23 4.7 1.205   2.330 2.283 0.047 1.021   2.59 4.13 -1.54 0.627          
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.