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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 C6H12 (Ethylcyclobutane)

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   2951 3013 -61.8 0.979   1.108 1.106 0.001 1.001   122.32 38.36 83.96 3.189
2 A A   2935 3011 -75.6 0.975   1.106 1.105 0.001 1.001   55.78 60.19 -4.40 0.927
3 A A   2930 3007 -76.9 0.974   1.106 1.103 0.003 1.002   29.69 22.33 7.36 1.330
4 A A   2928 2994 -65.4 0.978   1.103 1.109 -0.006 0.995   72.35 4.80 67.55 15.071
5 A A   2924 2988 -64.2 0.979   1.108 1.109 -0.002 0.998   8.28 14.92 -6.63 0.555
6 A A   2910 2956 -46.0 0.984   1.068 1.098 -0.030 0.973   7.31 48.06 -40.75 0.152
7 A A   2898 2951 -53.6 0.982   1.072 1.066 0.005 1.005   95.25 9.39 85.86 10.141
8 A A   2893 2939 -46.0 0.984   1.062 1.063 -0.000 1.000   106.30 22.10 84.20 4.811
9 A A   2888 2935 -46.4 0.984   1.079 1.059 0.020 1.019   7.57 56.57 -49.00 0.134
10 A A   2877 2926 -48.2 0.984   1.091 1.046 0.045 1.043   14.23 30.06 -15.83 0.473
11 A A   2874 2924 -49.8 0.983   1.039 1.072 -0.033 0.969   21.79 9.74 12.05 2.237
12 A A   2860 2909 -48.6 0.983   1.061 1.061 -0.000 1.000   31.72 18.41 13.31 1.723
13 A A   1496 1486 10.5 1.007   1.137 1.126 0.011 1.010   0.95 2.77 -1.82 0.344
14 A A   1484 1479 4.8 1.003   1.079 1.069 0.010 1.010   2.60 4.35 -1.74 0.599
15 A A   1477 1475 2.8 1.002   1.043 1.046 -0.003 0.997   4.84 5.95 -1.11 0.813
16 A A   1471 1463 7.3 1.005   1.073 1.075 -0.002 0.998   0.32 1.45 -1.13 0.222
17 A A   1465 1460 5.1 1.004   1.088 1.083 0.005 1.004   1.09 1.76 -0.68 0.616
18 A A   1462 1450 11.7 1.008   1.090 1.089 0.000 1.000   0.40 1.88 -1.48 0.215
19 A A   1407 1385 21.7 1.016   1.297 1.265 0.032 1.025   2.51 4.94 -2.43 0.509
20 A A   1385 1358 27.2 1.020   1.525 1.623 -0.098 0.940   0.07 0.24 -0.17 0.281
21 A A   1328 1306 22.1 1.017   1.375 1.357 0.018 1.013   5.61 4.51 1.10 1.243
22 A A   1292 1266 26.0 1.021   1.458 1.283 0.175 1.136   1.10 0.29 0.81 3.746
23 A A   1285 1250 35.1 1.028   1.433 1.579 -0.145 0.908   1.61 2.06 -0.46 0.779
24 A A   1271 1244 27.1 1.022   1.307 1.438 -0.132 0.909   0.28 0.81 -0.53 0.346
25 A A   1254 1222 32.2 1.026   1.341 1.292 0.048 1.037   0.01 0.08 -0.06 0.173
26 A A   1243 1215 28.5 1.023   1.272 1.334 -0.061 0.954   0.08 0.00 0.08 18.756
27 A A   1222 1211 11.0 1.009   1.344 1.375 -0.031 0.977   0.10 0.19 -0.09 0.534
28 A A   1182 1158 24.4 1.021   1.271 2.066 -0.795 0.615   0.71 0.16 0.55 4.415
29 A A   1170 1152 17.9 1.016   2.102 1.406 0.696 1.495   0.04 0.92 -0.88 0.043
30 A A   1114 1101 13.5 1.012   1.487 1.418 0.069 1.048   0.70 1.18 -0.48 0.595
31 A A   1039 1058 -18.6 0.982   2.052 2.074 -0.022 0.989   0.04 0.09 -0.05 0.467
32 A A   1002 1003 -0.6 0.999   1.312 2.016 -0.704 0.651   0.24 0.08 0.15 2.839
33 A A   974 977 -2.7 0.997   1.369 1.440 -0.071 0.951   0.45 0.26 0.18 1.694
34 A A   956 970 -14.8 0.985   2.276 1.360 0.916 1.673   1.32 3.45 -2.13 0.384
35 A A   924 933 -9.1 0.990   2.233 2.234 -0.002 0.999   0.24 0.40 -0.16 0.608
36 A A   905 912 -6.9 0.992   2.064 1.904 0.160 1.084   1.89 1.61 0.28 1.176
37 A A   897 902 -4.9 0.995   1.912 1.805 0.107 1.059   0.99 1.18 -0.19 0.842
38 A A   839 850 -10.8 0.987   2.101 1.884 0.217 1.115   0.59 0.94 -0.35 0.629
39 A A   788 802 -13.4 0.983   1.487 1.668 -0.181 0.892   0.28 0.39 -0.11 0.728
40 A A   747 754 -6.2 0.992   1.314 1.316 -0.002 0.999   0.10 0.37 -0.27 0.275
41 A A   730 738 -8.1 0.989   1.485 1.319 0.166 1.126   1.10 1.90 -0.80 0.581
42 A A   660 644 15.4 1.024   1.513 1.617 -0.104 0.936   1.70 3.56 -1.86 0.477
43 A A   402 406 -3.1 0.992   2.360 2.314 0.046 1.020   0.06 0.15 -0.09 0.394
44 A A   348 353 -5.4 0.985   2.070 2.049 0.020 1.010   0.09 0.21 -0.12 0.410
45 A A   235 242 -7.2 0.970   1.558 1.439 0.118 1.082   0.04 0.08 -0.03 0.565
46 A A   204 211 -6.8 0.968   1.522 1.701 -0.179 0.895   0.02 0.04 -0.02 0.481
47 A A   124 163 -38.4 0.764   1.713 1.719 -0.006 0.996   0.00 0.02 -0.02 0.210
48 A A   100 115 -14.6 0.873   2.078 2.032 0.046 1.022   0.00 0.00 0.00 1.444
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.