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Computational Chemistry Comparison and Benchmark DataBase
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 C3H7ONO (Propyl nitrite)

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'   2945 3021 -75.6 0.975   1.101 1.103 -0.002 0.999   44.71 20.76 23.95 2.154
2 A' A'   2905 2946 -40.7 0.986   1.057 1.060 -0.003 0.997   48.63 23.42 25.21 2.077
3 A' A'   2895 2931 -35.6 0.988   1.062 1.038 0.024 1.023   12.46 23.53 -11.07 0.530
4 A' A'   2878 2927 -49.2 0.983   1.038 1.056 -0.018 0.983   27.74 12.51 15.23 2.218
5 A' A'   1809 1531 277.7 1.181   14.285 9.189 5.096 1.555   242.79 93.80 148.99 2.588
6 A' A'   1504 1490 14.9 1.010   1.090 1.123 -0.032 0.971   9.48 20.78 -11.30 0.456
7 A' A'   1487 1480 7.0 1.005   1.105 1.092 0.014 1.012   3.38 2.44 0.94 1.383
8 A' A'   1472 1469 3.0 1.002   1.051 1.058 -0.007 0.994   0.72 2.42 -1.70 0.298
9 A' A'   1421 1391 30.5 1.022   1.477 1.257 0.220 1.175   23.28 2.50 20.78 9.322
10 A' A'   1409 1375 34.0 1.025   1.235 1.522 -0.287 0.812   7.77 27.11 -19.34 0.287
11 A' A'   1322 1288 34.1 1.026   1.345 1.319 0.027 1.020   14.32 10.62 3.70 1.348
12 A' A'   1147 1125 22.6 1.020   3.381 2.459 0.922 1.375   16.46 4.67 11.79 3.527
13 A' A'   1080 1041 38.7 1.037   4.080 2.813 1.267 1.450   166.02 16.34 149.68 10.162
14 A' A'   1016 1015 1.6 1.002   5.570 5.231 0.339 1.065   469.33 23.35 445.99 20.102
15 A' A'   1005 902 102.5 1.114   2.731 1.708 1.023 1.599   42.73 91.37 -48.64 0.468
16 A' A'   885 816 68.7 1.084   1.839 8.915 -7.076 0.206   2.89 503.78 -500.89 0.006
17 A' A'   695 627 68.0 1.108   6.722 7.035 -0.313 0.956   3.29 45.69 -42.41 0.072
18 A' A'   398 373 24.9 1.067   5.169 5.114 0.055 1.011   2.08 0.00 2.08 507.707
19 A' A'   345 337 7.9 1.023   3.627 3.719 -0.093 0.975   0.19 2.40 -2.21 0.078
20 A' A'   155 148 6.2 1.042   4.106 4.233 -0.128 0.970   0.94 0.32 0.62 2.980
21 A" A"   2956 3016 -60.0 0.980   1.110 1.105 0.005 1.005   96.95 48.10 48.85 2.016
22 A" A"   2934 2998 -64.1 0.979   1.106 1.108 -0.002 0.998   14.73 8.29 6.43 1.776
23 A" A"   2917 2981 -63.5 0.979   1.105 1.108 -0.004 0.997   2.51 6.76 -4.25 0.371
24 A" A"   1478 1477 1.2 1.001   1.041 1.041 -0.001 0.999   6.25 8.23 -1.98 0.759
25 A" A"   1299 1281 18.1 1.014   1.077 1.099 -0.022 0.980   0.11 0.01 0.10 9.991
26 A" A"   1253 1231 22.5 1.018   1.195 1.255 -0.059 0.953   0.79 0.06 0.73 12.560
27 A" A"   1172 1154 18.2 1.016   1.615 1.485 0.130 1.088   2.11 0.79 1.32 2.674
28 A" A"   876 874 2.3 1.003   1.134 1.133 0.001 1.001   1.41 1.40 0.01 1.007
29 A" A"   738 741 -2.5 0.997   1.078 1.073 0.004 1.004   0.77 2.02 -1.25 0.382
30 A" A"   226 233 -7.0 0.970   1.128 1.121 0.006 1.006   0.02 0.02 -0.00 0.986
31 A" A"   191 201 -10.0 0.950   4.282 4.314 -0.032 0.992   0.66 1.15 -0.48 0.578
32 A" A"   100 97 2.1 1.021   3.177 3.130 0.046 1.015   2.93 1.36 1.57 2.160
33 A" A"   45 55i 99.8 -0.806   5.130 4.940 0.190 1.038   0.06 0.14 -0.09 0.383
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.