National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
IXFeedback
XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities
NIST policy on privacy, security, and accessibility.
© 2013 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved.

The National Institute of Standards and Technology (NIST) is an agency of the U.S. Department of Commerce.

Please send questions, comments, corrections, additions and suggestions to cccbdb@nist.gov.

return to home page

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

Compare vibrational frequencies for two calculations for H2OCH3OCH3 (water dimethylether 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   3740 3655 85.1 1.023   1.080 1.076 0.003 1.003   133.56 105.82 27.73 1.262
2 A A   3626 3494 131.3 1.038   1.049 1.050 -0.002 0.998   185.14 230.85 -45.71 0.802
3 A A   2987 3057 -69.9 0.977   1.100 1.102 -0.002 0.999   29.33 10.73 18.60 2.733
4 A A   2976 3041 -65.0 0.979   1.100 1.102 -0.002 0.998   42.01 20.49 21.53 2.051
5 A A   2912 2971 -58.5 0.980   1.106 1.108 -0.002 0.998   132.60 13.65 118.95 9.712
6 A A   2910 2964 -54.2 0.982   1.107 1.106 0.000 1.000   15.99 82.40 -66.41 0.194
7 A A   2870 2901 -31.1 0.989   1.037 1.035 0.002 1.002   63.02 45.41 17.61 1.388
8 A A   2858 2894 -36.7 0.987   1.035 1.033 0.002 1.001   46.38 39.29 7.09 1.180
9 A A   1662 1665 -2.3 0.999   1.079 1.078 0.001 1.001   97.12 73.47 23.66 1.322
10 A A   1499 1488 10.5 1.007   1.091 1.061 0.030 1.029   0.24 0.96 -0.72 0.247
11 A A   1484 1474 10.3 1.007   1.058 1.054 0.004 1.003   7.93 11.90 -3.98 0.666
12 A A   1483 1469 14.4 1.010   1.060 1.055 0.004 1.004   9.06 13.10 -4.05 0.691
13 A A   1482 1459 23.0 1.016   1.117 1.062 0.055 1.052   2.78 0.07 2.71 38.615
14 A A   1473 1453 19.8 1.014   1.047 1.147 -0.100 0.913   0.10 0.63 -0.54 0.153
15 A A   1449 1423 25.9 1.018   1.130 1.125 0.005 1.005   12.89 4.87 8.02 2.645
16 A A   1263 1227 36.0 1.029   1.593 1.550 0.043 1.028   12.97 3.84 9.12 3.374
17 A A   1205 1161 44.6 1.038   3.075 1.733 1.342 1.775   159.11 45.92 113.19 3.465
18 A A   1183 1156 26.9 1.023   1.343 1.869 -0.526 0.719   13.05 54.41 -41.36 0.240
19 A A   1150 1125 25.8 1.023   1.211 1.201 0.011 1.009   0.00 0.03 -0.03 0.100
20 A A   1105 1080 25.0 1.023   1.687 1.804 -0.118 0.935   50.62 39.54 11.08 1.280
21 A A   930 906 24.8 1.027   3.740 4.155 -0.415 0.900   56.98 46.33 10.65 1.230
22 A A   523 615 -91.9 0.851   1.039 1.037 0.003 1.003   177.07 183.31 -6.24 0.966
23 A A   401 404 -3.6 0.991   2.360 2.341 0.019 1.008   5.10 5.20 -0.10 0.981
24 A A   261 307 -46.6 0.848   1.213 1.136 0.077 1.068   80.87 89.93 -9.06 0.899
25 A A   229 249 -20.4 0.918   1.153 1.294 -0.141 0.891   40.78 26.33 14.45 1.549
26 A A   189 198 -9.0 0.955   1.031 1.035 -0.004 0.996   0.41 0.50 -0.09 0.827
27 A A   130 162 -31.3 0.806   2.907 3.313 -0.406 0.877   30.94 18.41 12.53 1.681
28 A A   123 153 -30.1 0.804   1.262 1.143 0.119 1.104   99.81 107.97 -8.16 0.924
29 A A   49 83 -34.5 0.587   2.828 2.992 -0.163 0.945   9.69 11.40 -1.71 0.850
30 A A   28 23 4.7 1.205   2.330 2.283 0.047 1.021   2.59 4.13 -1.54 0.627
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.