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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 C4H9N (Cyclobutylamine)

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'   3339 3295 43.6 1.013   1.051 1.050 0.001 1.001   0.62 0.52 0.10 1.200
2 A' A'   2966 3033 -67.6 0.978   1.107 1.107 -0.000 1.000   79.27 29.78 49.49 2.662
3 A' A'   2936 2999 -63.0 0.979   1.109 1.109 -0.000 1.000   26.07 25.49 0.58 1.023
4 A' A'   2917 2963 -46.5 0.984   1.064 1.063 0.002 1.002   43.82 32.42 11.39 1.351
5 A' A'   2899 2943 -43.5 0.985   1.062 1.060 0.002 1.002   44.02 13.12 30.90 3.355
6 A' A'   2840 2871 -31.3 0.989   1.086 1.086 -0.000 1.000   100.61 83.85 16.76 1.200
7 A' A'   1647 1618 29.3 1.018   1.097 1.092 0.005 1.005   31.21 25.99 5.22 1.201
8 A' A'   1490 1477 13.2 1.009   1.147 1.141 0.006 1.005   2.83 4.05 -1.22 0.698
9 A' A'   1459 1451 7.4 1.005   1.092 1.086 0.007 1.006   1.63 2.64 -1.01 0.617
10 A' A'   1377 1351 25.8 1.019   1.477 1.494 -0.017 0.988   30.27 21.80 8.47 1.388
11 A' A'   1295 1257 38.4 1.031   1.558 1.626 -0.068 0.958   1.52 6.41 -4.89 0.237
12 A' A'   1220 1204 16.4 1.014   1.282 1.298 -0.016 0.988   2.98 1.09 1.88 2.721
13 A' A'   1146 1131 15.6 1.014   2.256 2.227 0.029 1.013   15.28 8.36 6.92 1.829
14 A' A'   1051 1062 -11.2 0.989   2.271 2.193 0.078 1.036   8.72 8.76 -0.04 0.996
15 A' A'   929 948 -18.4 0.981   2.316 2.157 0.159 1.073   15.18 13.83 1.35 1.097
16 A' A'   876 880 -3.6 0.996   1.669 1.842 -0.173 0.906   112.04 43.15 68.89 2.596
17 A' A'   863 861 1.9 1.002   2.078 2.049 0.029 1.014   11.85 44.97 -33.12 0.264
18 A' A'   799 815 -15.5 0.981   1.852 1.658 0.194 1.117   24.12 43.82 -19.69 0.551
19 A' A'   658 648 10.0 1.015   1.509 1.597 -0.088 0.945   0.84 1.40 -0.57 0.597
20 A' A'   389 394 -4.7 0.988   2.289 2.242 0.046 1.021   5.17 4.89 0.28 1.057
21 A' A'   149 194 -45.4 0.766   1.989 2.054 -0.065 0.969   1.57 2.09 -0.53 0.748
22 A" A"   3413 3391 22.0 1.006   1.094 1.092 0.001 1.001   0.14 0.19 -0.05 0.721
23 A" A"   2940 3001 -60.6 0.980   1.109 1.109 -0.001 0.999   18.09 10.32 7.76 1.752
24 A" A"   2896 2939 -43.3 0.985   1.060 1.058 0.002 1.002   86.56 54.47 32.08 1.589
25 A" A"   1456 1444 12.5 1.009   1.104 1.096 0.008 1.008   0.38 1.57 -1.19 0.243
26 A" A"   1337 1310 27.5 1.021   1.716 1.733 -0.018 0.990   1.41 0.06 1.34 22.305
27 A" A"   1267 1240 27.2 1.022   1.357 1.273 0.084 1.066   0.27 1.00 -0.72 0.274
28 A" A"   1256 1220 36.0 1.029   1.331 1.357 -0.026 0.981   0.42 0.12 0.30 3.518
29 A" A"   1205 1187 18.2 1.015   1.262 1.303 -0.042 0.968   0.24 0.60 -0.36 0.393
30 A" A"   1155 1127 27.5 1.024   1.109 1.138 -0.030 0.974   0.51 0.82 -0.31 0.619
31 A" A"   1013 1001 11.6 1.012   1.078 1.076 0.002 1.001   0.29 0.16 0.13 1.806
32 A" A"   910 922 -11.5 0.988   2.355 2.307 0.048 1.021   0.36 0.58 -0.22 0.617
33 A" A"   895 901 -5.8 0.994   1.815 1.807 0.008 1.005   2.77 2.24 0.54 1.240
34 A" A"   750 757 -7.5 0.990   1.333 1.334 -0.001 0.999   0.48 1.00 -0.52 0.482
35 A" A"   378 375 3.5 1.009   2.025 1.980 0.046 1.023   12.04 12.66 -0.62 0.951
36 A" A"   282 282 0.1 1.000   1.108 1.123 -0.015 0.986   37.70 35.04 2.67 1.076
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.