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Compare vibrational frequencies for two calculations for C2H6N2O2 (Dimethylnitroamine)


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   3027 3076 -48.5 0.984   1.106 1.105 0.001 1.001   9.64 2.71 6.94 3.562          
2 A A   3024 3073 -49.7 0.984   1.103 1.104 -0.000 1.000   5.32 0.88 4.44 6.026          
3 A A   2987 3028 -40.8 0.987   1.092 1.094 -0.001 0.999   48.12 24.75 23.37 1.944          
4 A A   2977 3023 -45.9 0.985   1.096 1.096 0.000 1.000   0.02 0.03 -0.01 0.591          
5 A A   2904 2926 -21.7 0.993   1.047 1.044 0.003 1.003   42.38 35.39 7.00 1.198          
6 A A   2898 2922 -24.3 0.992   1.044 1.043 0.001 1.001   25.96 15.05 10.92 1.726          
7 A A   1646 1684 -38.1 0.977   12.003 13.621 -1.618 0.881   543.10 168.37 374.73 3.226          
8 A A   1499 1485 14.3 1.010   1.210 1.062 0.147 1.139   129.10 51.35 77.76 2.514          
9 A A   1489 1466 22.4 1.015   1.238 1.048 0.190 1.181   20.41 0.09 20.32 233.261          
10 A A   1478 1465 13.4 1.009   1.051 1.090 -0.039 0.964   1.53 12.56 -11.03 0.122          
11 A A   1470 1451 18.5 1.013   1.095 1.055 0.040 1.038   24.00 12.27 11.73 1.956          
12 A A   1465 1441 24.0 1.017   1.051 1.242 -0.190 0.847   8.35 31.73 -23.38 0.263          
13 A A   1429 1401 28.8 1.021   1.156 1.158 -0.001 0.999   1.65 3.32 -1.67 0.496          
14 A A   1393 1310 83.1 1.063   3.410 4.868 -1.458 0.700   336.85 268.51 68.34 1.255          
15 A A   1298 1268 30.2 1.024   4.490 4.832 -0.342 0.929   0.55 8.86 -8.31 0.062          
16 A A   1277 1226 51.2 1.042   2.515 2.280 0.236 1.103   12.91 2.35 10.56 5.499          
17 A A   1142 1121 21.6 1.019   1.360 1.397 -0.037 0.974   38.76 65.54 -26.78 0.591          
18 A A   1114 1092 22.9 1.021   1.222 1.222 0.000 1.000   3.26 3.29 -0.03 0.991          
19 A A   1039 1020 18.6 1.018   1.479 1.431 0.048 1.034   21.48 12.18 9.30 1.763          
20 A A   1035 969 66.1 1.068   2.479 2.738 -0.259 0.905   74.59 62.56 12.02 1.192          
21 A A   851 815 36.4 1.045   6.118 7.144 -1.026 0.856   9.87 19.24 -9.37 0.513          
22 A A   818 733 85.8 1.117   12.393 12.291 0.102 1.008   35.54 18.32 17.22 1.940          
23 A A   625 598 26.5 1.044   5.544 5.747 -0.203 0.965   6.29 1.44 4.84 4.354          
24 A A   607 583 24.1 1.041   6.463 6.097 0.366 1.060   19.17 5.71 13.47 3.358          
25 A A   415 409 5.3 1.013   2.432 2.334 0.098 1.042   4.88 3.76 1.12 1.299          
26 A A   351 348 2.7 1.008   3.446 3.189 0.257 1.081   2.64 1.61 1.03 1.638          
27 A A   215 235 -20.0 0.915   2.267 2.943 -0.676 0.770   7.72 14.94 -7.22 0.516          
28 A A   152 166 -14.0 0.916   1.081 1.112 -0.031 0.972   0.58 0.50 0.07 1.146          
29 A A   129 160 -31.0 0.806   1.345 1.183 0.162 1.137   5.09 3.85 1.24 1.323          
30 A A   120 111 9.4 1.085   5.194 5.018 0.176 1.035   0.07 0.05 0.03 1.569          
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.