National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
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XXIOddities

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III.G.7. (XIII.B.3.) (XIII.D.5.)

Compare vibrational frequencies for two calculations for C4H9NO (Butanamide)

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   3561 3538 22.8 1.006   1.105 1.104 0.002 1.001   49.25 39.70 9.55 1.240
2 A A   3446 3411 35.3 1.010   1.047 1.046 0.001 1.001   52.62 46.53 6.08 1.131
3 A A   2949 3012 -63.2 0.979   1.104 1.103 0.001 1.001   68.16 39.95 28.21 1.706
4 A A   2935 3010 -75.5 0.975   1.100 1.103 -0.003 0.997   58.83 31.25 27.58 1.882
5 A A   2915 2993 -77.5 0.974   1.101 1.103 -0.002 0.998   21.60 0.76 20.84 28.489
6 A A   2904 2956 -51.3 0.983   1.069 1.099 -0.030 0.973   14.09 11.74 2.35 1.200
7 A A   2896 2947 -51.5 0.983   1.098 1.066 0.033 1.031   18.40 15.80 2.60 1.164
8 A A   2872 2923 -50.9 0.983   1.042 1.036 0.005 1.005   41.66 22.08 19.59 1.887
9 A A   2865 2907 -41.6 0.986   1.059 1.061 -0.002 0.998   15.30 11.20 4.10 1.366
10 A A   1778 1711 66.9 1.039   9.641 8.474 1.167 1.138   379.35 229.97 149.37 1.650
11 A A   1615 1568 46.7 1.030   1.224 1.250 -0.027 0.978   130.36 107.84 22.52 1.209
12 A A   1485 1481 3.6 1.002   1.089 1.077 0.012 1.011   3.86 5.65 -1.79 0.683
13 A A   1478 1476 1.6 1.001   1.042 1.043 -0.001 0.999   5.44 7.22 -1.78 0.753
14 A A   1469 1467 2.4 1.002   1.057 1.059 -0.002 0.998   2.52 2.81 -0.29 0.896
15 A A   1453 1445 8.4 1.006   1.096 1.091 0.005 1.005   5.41 5.78 -0.36 0.937
16 A A   1419 1390 29.7 1.021   1.886 1.335 0.551 1.412   59.27 10.42 48.84 5.687
17 A A   1406 1382 24.6 1.018   1.310 2.007 -0.698 0.652   12.14 60.26 -48.12 0.201
18 A A   1336 1320 16.0 1.012   1.739 1.795 -0.056 0.969   56.09 51.08 5.01 1.098
19 A A   1304 1285 18.7 1.015   1.093 1.137 -0.044 0.962   2.87 13.34 -10.47 0.215
20 A A   1242 1225 16.9 1.014   1.701 1.475 0.225 1.153   112.24 36.09 76.15 3.110
21 A A   1235 1222 13.5 1.011   1.319 1.413 -0.093 0.934   1.16 15.21 -14.05 0.076
22 A A   1114 1107 7.0 1.006   2.028 2.127 -0.099 0.954   1.68 1.11 0.57 1.513
23 A A   1105 1087 18.4 1.017   1.656 1.553 0.103 1.066   2.41 1.57 0.84 1.532
24 A A   1060 1049 11.1 1.011   1.888 2.094 -0.207 0.901   4.00 0.51 3.48 7.806
25 A A   1008 1029 -21.1 0.980   2.320 1.984 0.336 1.169   2.02 2.98 -0.96 0.677
26 A A   897 908 -10.6 0.988   2.064 1.889 0.175 1.092   2.63 3.31 -0.68 0.794
27 A A   871 865 6.7 1.008   1.377 1.367 0.010 1.008   3.50 0.85 2.65 4.114
28 A A   824 824 -0.3 1.000   2.474 2.403 0.071 1.029   1.07 2.53 -1.46 0.423
29 A A   731 728 2.8 1.004   1.218 1.182 0.036 1.030   8.89 7.55 1.34 1.177
30 A A   611 613 -2.5 0.996   1.951 2.042 -0.092 0.955   14.57 9.92 4.66 1.470
31 A A   602 590 11.6 1.020   2.584 2.394 0.190 1.079   28.39 29.44 -1.05 0.964
32 A A   484 480 3.6 1.007   1.267 1.425 -0.158 0.889   6.85 18.75 -11.90 0.365
33 A A   418 411 6.9 1.017   2.848 2.733 0.116 1.042   2.64 1.99 0.65 1.324
34 A A   330 332 -1.9 0.994   3.684 3.605 0.079 1.022   4.26 3.64 0.61 1.169
35 A A   235 298 -63.8 0.786   1.077 1.255 -0.178 0.858   0.61 259.95 -259.33 0.002
36 A A   214 242 -28.0 0.884   1.226 1.081 0.145 1.134   294.80 0.53 294.28 560.461
37 A A   176 178 -1.9 0.990   3.418 3.352 0.065 1.020   9.74 8.96 0.78 1.088
38 A A   96 91 4.6 1.050   2.479 2.507 -0.028 0.989   0.80 0.26 0.54 3.071
39 A A   23 22 1.5 1.070   2.017 1.989 0.029 1.014   2.02 3.64 -1.61 0.557
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.