National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
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.

Please rate our products
© 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 C3H5Cl3 (Propane, 1,2,3-trichloro-)

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'   3033 3049 -15.7 0.995   1.110 1.110 0.000 1.000   4.34 2.49 1.85 1.742
2 A' A'   3001 3003 -2.7 0.999   1.088 1.086 0.002 1.002   3.51 2.62 0.89 1.339
3 A' A'   2968 2978 -9.6 0.997   1.061 1.061 0.000 1.000   19.15 12.02 7.13 1.593
4 A' A'   1476 1461 15.0 1.010   1.097 1.089 0.008 1.007   4.55 4.95 -0.40 0.918
5 A' A'   1349 1335 14.0 1.010   1.242 1.256 -0.014 0.989   26.87 19.70 7.16 1.363
6 A' A'   1262 1253 9.4 1.007   1.146 1.151 -0.005 0.995   1.27 0.85 0.43 1.502
7 A' A'   1216 1206 10.0 1.008   1.123 1.134 -0.011 0.990   39.21 24.46 14.76 1.603
8 A' A'   1033 1038 -5.1 0.995   1.868 1.933 -0.065 0.966   2.18 2.08 0.10 1.049
9 A' A'   843 857 -14.4 0.983   2.729 2.655 0.074 1.028   14.58 11.72 2.86 1.244
10 A' A'   796 816 -20.4 0.975   4.699 4.664 0.035 1.008   2.01 1.12 0.89 1.797
11 A' A'   693 728 -34.9 0.952   7.948 7.602 0.346 1.046   161.57 88.11 73.46 1.834
12 A' A'   379 382 -3.8 0.990   2.088 2.028 0.060 1.029   0.54 0.15 0.39 3.567
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.