National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
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.
© 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


Calculated electric quadrupole moments

The electric quadrupole moment is a measure of the charge distribution in a molecule. The calculated quadrupole moments are reported as symmetric matrix components in units of D Å (Debye times Angstrom) or e a02 (electron charge times bohr squared).
The currently chosen quadrupole units are D Å
See Section VII.A.8 to change units.

Please enter the chemical formula

Rules for chemical formula

Species in the CCCBDB

References dealing with electric quadrupoles
Title Journal Volume Issue Pages Year Authors

Are we missing any? Please email us at