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Release 22May 2022
NIST Standard Reference Database 101
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III.G.7. (XIII.B.3.) (XIII.D.5.)

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)
mode number A B   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 11.04 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   29.26 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 6.42 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   78.65 51.19 27.47 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 13.6 1.011   4.365 6.099 -1.733 0.716   35.45 33.64 1.81 1.054
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   46.60 72.32 -25.71 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   24.97 26.82 -1.85 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   5.57 4.91 0.66 1.135
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   1.326 5.400 -4.074 0.245   180.52 10.16 170.36 17.771
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   24.03 29.54 -5.51 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 -20.7 0.865   1.303 1.297 0.006 1.005   2.32 1.73 0.59 1.341
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 2.330
scaled by     0.8985 0.943

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.