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Compare vibrational frequencies for two calculations for C5H9NO2 (Proline)


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   3641 3475 165.8 1.048   1.065 1.064 0.001 1.001   123.65 76.93 46.72 1.607          
2 A A   3419 3349 70.1 1.021   1.076 1.074 0.001 1.001   8.82 6.21 2.61 1.420          
3 A A   2981 3027 -46.4 0.985   1.103 1.106 -0.003 0.997   22.96 14.89 8.07 1.542          
4 A A   2947 3007 -60.3 0.980   1.102 1.108 -0.006 0.995   43.43 10.35 33.08 4.197          
5 A A   2934 2980 -46.0 0.985   1.089 1.093 -0.004 0.996   28.80 29.00 -0.20 0.993          
6 A A   2931 2970 -38.5 0.987   1.073 1.063 0.010 1.009   59.80 21.79 38.00 2.744          
7 A A   2908 2956 -47.7 0.984   1.063 1.061 0.002 1.002   30.90 17.67 13.23 1.749          
8 A A   2894 2927 -32.9 0.989   1.085 1.085 -0.000 1.000   24.17 13.46 10.71 1.795          
9 A A   2818 2855 -37.0 0.987   1.075 1.072 0.004 1.003   82.66 57.04 25.62 1.449          
10 A A   1819 1732 87.0 1.050   10.335 9.993 0.342 1.034   341.32 182.40 158.92 1.871          
11 A A   1512 1497 15.4 1.010   1.109 1.102 0.007 1.006   2.00 0.82 1.19 2.454          
12 A A   1493 1480 12.7 1.009   1.102 1.092 0.010 1.009   2.47 6.69 -4.22 0.369          
13 A A   1472 1461 11.0 1.008   1.102 1.082 0.020 1.018   0.39 0.83 -0.44 0.466          
14 A A   1447 1394 53.5 1.038   1.418 1.447 -0.029 0.980   29.85 20.14 9.71 1.482          
15 A A   1371 1331 40.0 1.030   1.877 1.778 0.099 1.056   26.06 19.32 6.74 1.349          
16 A A   1361 1321 40.3 1.031   1.603 1.647 -0.043 0.974   16.68 7.94 8.73 2.099          
17 A A   1325 1290 34.6 1.027   1.375 1.300 0.075 1.058   3.39 5.33 -1.94 0.635          
18 A A   1314 1277 37.5 1.029   1.443 1.360 0.083 1.061   27.73 1.60 26.13 17.316          
19 A A   1310 1276 33.7 1.026   1.370 1.456 -0.086 0.941   12.63 20.32 -7.68 0.622          
20 A A   1255 1218 37.3 1.031   1.649 1.229 0.420 1.342   16.64 0.52 16.12 32.008          
21 A A   1238 1215 23.2 1.019   1.163 1.479 -0.317 0.786   0.43 4.78 -4.35 0.089          
22 A A   1211 1181 29.7 1.025   1.388 1.519 -0.131 0.914   14.06 15.19 -1.13 0.925          
23 A A   1190 1166 24.2 1.021   1.435 1.235 0.201 1.163   68.04 3.81 64.23 17.873          
24 A A   1178 1117 61.1 1.055   1.760 2.042 -0.282 0.862   225.84 204.28 21.55 1.105          
25 A A   1128 1109 18.6 1.017   2.059 2.172 -0.113 0.948   17.20 55.12 -37.92 0.312          
26 A A   1094 1073 20.3 1.019   1.802 1.804 -0.002 0.999   1.61 6.56 -4.95 0.245          
27 A A   1044 1051 -6.7 0.994   1.742 1.748 -0.006 0.997   7.47 9.35 -1.89 0.798          
28 A A   963 969 -5.7 0.994   2.186 1.994 0.191 1.096   6.62 9.28 -2.67 0.713          
29 A A   939 939 -0.3 1.000   2.174 2.201 -0.028 0.988   12.98 10.42 2.56 1.246          
30 A A   905 909 -3.9 0.996   2.107 2.260 -0.153 0.932   7.05 4.23 2.83 1.669          
31 A A   879 892 -13.3 0.985   2.514 2.366 0.148 1.062   18.67 9.77 8.89 1.910          
32 A A   864 878 -13.9 0.984   2.076 1.989 0.087 1.044   48.55 72.31 -23.76 0.671          
33 A A   830 822 8.3 1.010   2.272 2.346 -0.073 0.969   36.11 13.91 22.20 2.596          
34 A A   763 759 3.6 1.005   1.589 1.501 0.088 1.059   3.56 6.39 -2.83 0.557          
35 A A   736 722 13.3 1.018   2.905 3.672 -0.768 0.791   46.79 33.17 13.62 1.411          
36 A A   655 654 1.1 1.002   2.283 1.632 0.651 1.399   102.20 112.20 -10.00 0.911          
37 A A   606 599 7.5 1.013   1.880 2.287 -0.407 0.822   89.37 43.94 45.43 2.034          
38 A A   574 568 6.0 1.011   2.129 2.479 -0.350 0.859   20.30 22.97 -2.67 0.884          
39 A A   494 486 8.5 1.017   3.924 4.195 -0.271 0.935   16.30 13.96 2.34 1.167          
40 A A   483 480 3.3 1.007   2.932 3.286 -0.354 0.892   34.24 32.54 1.70 1.052          
41 A A   340 348 -8.2 0.977   3.306 3.268 0.038 1.012   2.22 2.10 0.13 1.060          
42 A A   253 256 -2.7 0.989   3.484 3.381 0.103 1.030   3.74 2.61 1.13 1.432          
43 A A   166 177 -10.3 0.942   2.375 2.532 -0.157 0.938   0.56 0.54 0.02 1.041          
44 A A   39 52 -13.4 0.744   2.556 2.538 0.018 1.007   0.19 0.17 0.01 1.070          
45 A A   31 35 -3.5 0.899   5.012 4.923 0.089 1.018   2.25 1.29 0.95 1.736          
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.