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Compare vibrational frequencies for two calculations for N(CH3)2CONH2 (Urea, N,N-dimethyl-)


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   3541 3491 50.5 1.014   1.101 1.098 0.003 1.003   38.91 27.59 11.33 1.411          
2 A A   3440 3381 58.2 1.017   1.049 1.048 0.000 1.000   37.74 26.70 11.03 1.413          
3 A A   3029 3065 -36.6 0.988   1.097 1.099 -0.002 0.998   4.50 0.10 4.40 46.089          
4 A A   2977 3035 -57.2 0.981   1.099 1.103 -0.004 0.996   29.27 6.60 22.66 4.431          
5 A A   2932 2983 -51.0 0.983   1.097 1.095 0.002 1.002   44.71 8.14 36.57 5.492          
6 A A   2924 2976 -51.7 0.983   1.106 1.104 0.002 1.001   56.21 49.79 6.43 1.129          
7 A A   2880 2913 -33.2 0.989   1.042 1.037 0.005 1.005   37.50 56.59 -19.09 0.663          
8 A A   2871 2896 -24.4 0.992   1.045 1.045 0.000 1.000   78.69 51.19 27.51 1.537          
9 A A   1751 1714 36.3 1.021   6.836 6.683 0.152 1.023   520.64 359.78 160.86 1.447          
10 A A   1625 1587 38.2 1.024   1.231 1.208 0.024 1.020   168.26 143.44 24.82 1.173          
11 A A   1506 1505 0.9 1.001   1.200 1.251 -0.051 0.959   84.62 49.71 34.91 1.702          
12 A A   1493 1483 10.1 1.007   1.054 1.052 0.002 1.002   2.13 15.61 -13.48 0.136          
13 A A   1484 1474 10.9 1.007   1.097 1.058 0.040 1.038   3.68 14.81 -11.13 0.248          
14 A A   1478 1471 6.9 1.005   1.052 1.052 0.001 1.001   9.28 12.92 -3.64 0.718          
15 A A   1470 1444 26.4 1.018   1.180 1.430 -0.250 0.825   49.38 83.54 -34.17 0.591          
16 A A   1430 1399 31.4 1.022   1.162 1.396 -0.234 0.832   7.54 68.25 -60.71 0.110          
17 A A   1408 1396 12.3 1.009   2.603 1.536 1.067 1.695   263.58 80.23 183.36 3.285          
18 A A   1278 1265 13.7 1.011   4.366 6.099 -1.733 0.716   35.44 33.64 1.80 1.053          
19 A A   1250 1231 18.6 1.015   2.146 2.132 0.014 1.007   33.31 48.07 -14.75 0.693          
20 A A   1146 1134 12.1 1.011   1.339 1.329 0.011 1.008   9.68 3.57 6.11 2.709          
21 A A   1112 1097 14.5 1.013   1.223 1.220 0.003 1.002   1.99 4.43 -2.43 0.450          
22 A A   1095 1075 20.7 1.019   1.577 1.556 0.021 1.013   46.59 72.32 -25.72 0.644          
23 A A   1061 1052 8.4 1.008   1.539 1.358 0.181 1.133   31.41 9.07 22.34 3.462          
24 A A   1007 998 9.3 1.009   2.254 2.238 0.016 1.007   24.98 26.82 -1.84 0.931          
25 A A   788 756 32.2 1.043   8.214 2.864 5.350 2.868   100.66 147.13 -46.47 0.684          
26 A A   750 743 7.5 1.010   3.548 4.124 -0.576 0.860   5.58 4.91 0.67 1.136          
27 A A   588 608 -20.8 0.966   4.105 1.696 2.409 2.421   21.82 149.99 -128.17 0.145          
28 A A   552 568 -15.5 0.973   1.325 5.400 -4.074 0.245   180.54 10.16 170.38 17.773          
29 A A   501 488 12.8 1.026   3.025 3.242 -0.216 0.933   5.79 9.55 -3.76 0.606          
30 A A   403 428 -24.7 0.942   1.914 1.166 0.748 1.642   24.02 29.54 -5.52 0.813          
31 A A   387 376 11.0 1.029   1.320 2.101 -0.781 0.628   68.65 15.23 53.42 4.507          
32 A A   310 307 2.7 1.009   3.019 2.965 0.054 1.018   10.21 7.57 2.63 1.348          
33 A A   213 179 34.4 1.192   2.180 1.460 0.720 1.493   14.26 6.33 7.93 2.252          
34 A A   133 154 -20.8 0.865   1.304 1.297 0.007 1.005   2.32 1.73 0.59 1.342          
35 A A   95 128 -32.9 0.743   2.146 2.374 -0.228 0.904   6.56 6.35 0.21 1.033          
36 A A   40 59 -19.1 0.676   1.299 1.843 -0.545 0.705   3.70 1.59 2.11 2.331          
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.