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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 HCONH2CN2H4 (formamide aminomethanimine dimer)

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   3537 3519 18.1 1.005   1.095 1.089 0.005 1.005   107.74 99.13 8.61 1.087
2 A A   3530 3502 27.1 1.008   1.091 1.087 0.004 1.004   106.49 90.92 15.57 1.171
3 A A   3391 3348 42.8 1.013   1.077 1.077 0.000 1.000   2.19 4.62 -2.43 0.474
4 A A   3359 3262 96.8 1.030   1.059 1.064 -0.005 0.995   393.21 627.05 -233.85 0.627
5 A A   3265 3112 152.2 1.049   1.066 1.072 -0.005 0.995   424.33 599.59 -175.26 0.708
6 A A   2945 2955 -10.9 0.996   1.091 1.091 0.001 1.001   78.82 78.91 -0.09 0.999
7 A A   2889 2881 8.3 1.003   1.089 1.088 0.000 1.000   149.62 164.99 -15.37 0.907
8 A A   1766 1723 42.5 1.025   5.067 4.292 0.775 1.181   745.82 490.53 255.29 1.520
9 A A   1706 1684 22.0 1.013   2.357 2.227 0.131 1.059   172.64 94.14 78.50 1.834
10 A A   1647 1608 38.7 1.024   1.359 1.427 -0.068 0.952   24.34 6.54 17.80 3.721
11 A A   1632 1597 34.4 1.022   1.384 1.422 -0.038 0.973   23.94 10.66 13.28 2.246
12 A A   1423 1381 42.0 1.030   1.805 1.970 -0.165 0.916   55.51 30.57 24.94 1.816
13 A A   1407 1376 31.3 1.023   1.289 1.253 0.036 1.029   22.48 9.91 12.57 2.268
14 A A   1326 1328 -2.1 0.998   1.405 1.384 0.020 1.015   41.94 25.00 16.93 1.677
15 A A   1297 1302 -5.0 0.996   2.480 2.723 -0.243 0.911   149.41 91.54 57.87 1.632
16 A A   1126 1115 11.5 1.010   1.217 1.257 -0.041 0.968   90.28 74.56 15.73 1.211
17 A A   1089 1081 8.4 1.008   1.632 1.600 0.032 1.020   17.42 5.08 12.34 3.428
18 A A   1082 1061 21.3 1.020   1.599 1.511 0.087 1.058   0.55 1.46 -0.91 0.378
19 A A   1074 1017 56.7 1.056   1.515 1.335 0.180 1.135   0.66 14.13 -13.47 0.046
20 A A   1068 1001 66.5 1.066   1.469 1.307 0.162 1.124   9.20 0.57 8.63 16.205
21 A A   805 841 -35.3 0.958   1.168 1.252 -0.083 0.933   206.66 124.73 81.93 1.657
22 A A   776 772 3.5 1.005   1.314 1.370 -0.056 0.959   30.50 6.77 23.73 4.506
23 A A   686 729 -43.5 0.940   1.090 1.069 0.021 1.020   160.75 199.32 -38.56 0.807
24 A A   606 606 -0.7 0.999   2.937 3.131 -0.194 0.938   19.01 11.23 7.78 1.693
25 A A   558 557 1.3 1.002   2.577 2.651 -0.074 0.972   9.37 6.94 2.43 1.349
26 A A   435 450 -15.0 0.967   1.165 1.167 -0.001 0.999   145.98 123.87 22.11 1.178
27 A A   341 372 -31.1 0.916   1.173 1.159 0.014 1.012   169.36 145.18 24.18 1.167
28 A A   177 216 -39.4 0.818   3.814 3.831 -0.017 0.996   56.16 65.17 -9.01 0.862
29 A A   147 168 -21.1 0.875   2.479 7.170 -4.691 0.346   4.55 2.39 2.15 1.900
30 A A   138 156 -18.3 0.883   4.854 2.663 2.191 1.823   2.60 5.40 -2.80 0.481
31 A A   130 141 -10.4 0.926   4.541 3.893 0.648 1.166   11.30 4.17 7.13 2.710
32 A A   108 116 -8.2 0.929   2.081 2.116 -0.035 0.984   120.79 95.23 25.57 1.269
33 A A   51 53 -2.2 0.958   5.647 5.482 0.165 1.030   8.81 9.86 -1.05 0.894
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.