National Institute of Standards and Technology

Computational Chemistry Comparison and Benchmark DataBase
Release 22	May 2022
NIST Standard Reference Database 101

I	Introduction
II	Experimental data
III	Calculated data
IV	Data comparisons
V	Cost comparisons
VI	Input and output files
VII	Tutorials and Units
VIII	Links to other sites
IX	Feedback
X	Older CCCBDB versions
XII	Geometries
XIII	Vibrations
XIV	Reaction data
XV	Entropy data
XVI	Bibliographic data
XVII	Ion data
XVIII	Bad calculations
XIX	Index of properties
XX	H-bond dimers
XXI	Oddities

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III.E.3.

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

• Enter a sequence of element symbols followed by numbers to specify the amounts of desired elements (e.g., C6H6).
• Elements may be in any order.
• If only one of a given atom is desired, you may omit the number after the element symbol.
• Parentheses may be used to group atoms.
• Multiple specifications for an atom will be added. This means that CH3(CH2)4CH3 will be treated the same as C6H14.
• A comma delimited list of several species may be entered.
• Ions are indicated by placing + or - at the end of the formula (CH3+, BF4-, CO3--)

Species in the CCCBDB

• Mostly atoms with atomic number less than than 36 (Krypton), except for most of the transition metals. See section I.B.1 for a periodic table view.
• Six or fewer heavy atoms and twenty or fewer total atoms. Exception: Versions 8 and higher have a few substituted benzenes with more than six heavy atoms. Versions 12 and higher have bromine-containing molecules.

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References dealing with electric quadrupoles

Title	Journal	Volume	Issue	Pages	Year	Authors

Are we missing any? Please email us at cccbdb@nist.gov