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Compare vibrational frequencies for two calculations for CH2CHCONH2 (Acrylamide)


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   3570 3540 30.1 1.009   1.106 1.104 0.002 1.002   54.56 43.21 11.36 1.263          
2 A A   3453 3413 40.4 1.012   1.047 1.046 0.001 1.001   67.27 59.65 7.63 1.128          
3 A A   3094 3134 -40.1 0.987   1.118 1.118 -0.001 0.999   3.80 2.28 1.52 1.667          
4 A A   3020 3046 -25.4 0.992   1.087 1.084 0.002 1.002   14.58 8.95 5.63 1.629          
5 A A   3004 3033 -28.9 0.990   1.069 1.068 0.001 1.001   11.95 4.60 7.35 2.596          
6 A A   1769 1713 56.0 1.033   8.366 7.847 0.518 1.066   353.92 213.81 140.11 1.655          
7 A A   1674 1623 51.2 1.032   4.633 4.872 -0.238 0.951   59.01 22.82 36.18 2.585          
8 A A   1616 1570 46.0 1.029   1.226 1.243 -0.017 0.986   150.16 111.82 38.34 1.343          
9 A A   1423 1400 23.0 1.016   1.360 1.383 -0.023 0.983   109.96 85.59 24.38 1.285          
10 A A   1329 1312 17.1 1.013   1.870 1.979 -0.109 0.945   72.82 62.44 10.39 1.166          
11 A A   1267 1248 19.4 1.016   1.671 1.534 0.137 1.089   138.41 69.55 68.87 1.990          
12 A A   1100 1076 24.3 1.023   1.983 1.955 0.028 1.014   6.24 4.00 2.25 1.562          
13 A A   1029 1007 21.6 1.021   1.337 1.369 -0.032 0.976   35.49 3.60 31.89 9.853          
14 A A   1026 962 64.4 1.067   1.383 1.065 0.318 1.298   6.61 36.34 -29.73 0.182          
15 A A   999 912 87.7 1.096   1.102 1.327 -0.225 0.830   21.19 16.29 4.90 1.301          
16 A A   815 794 21.4 1.027   4.387 2.555 1.833 1.717   52.97 6.89 46.07 7.685          
17 A A   798 750 48.6 1.065   2.525 4.669 -2.144 0.541   5.70 27.68 -21.99 0.206          
18 A A   604 593 11.1 1.019   2.847 1.969 0.878 1.446   21.90 28.40 -6.50 0.771          
19 A A   587 571 15.4 1.027   1.347 1.710 -0.363 0.788   10.18 9.47 0.71 1.075          
20 A A   460 450 10.7 1.024   1.430 2.384 -0.954 0.600   9.58 8.73 0.85 1.097          
21 A A   453 441 11.9 1.027   2.292 1.441 0.851 1.590   6.49 29.44 -22.95 0.220          
22 A A   272 292 -20.6 0.930   3.233 1.265 1.968 2.555   7.95 267.72 -259.77 0.030          
23 A A   162 270 -107.8 0.600   1.508 3.211 -1.704 0.469   254.08 6.65 247.43 38.200          
24 A A   91 91 0.1 1.001   1.746 2.300 -0.554 0.759   60.32 6.48 53.84 9.307          
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.