National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
NIST Standard Reference Database 101
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
XOlder CCCBDB versions
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers

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

return to home page

III.B.3.c. (IV.C.3.) (XIII.C.5.)

Calculate a vibrational scaling factor

Enter Formula(s)
or choose by chemical groups.

Rules for chemical formula

Species in the CCCBDB

Going to the group selection page allows the selection of molecules with certain chemical groups, such as C=O bonds or NH2 groups or molecules that contain phosphorus. A list of species that match the group criteria is returned and one or more may be selected.

Experimental vibrational frequencies are not present for all species in the database. Only species with experimental vibrational frequencies will be used to compute the least-squares best scaling factor.