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

I.B.1.d.2.

Bonds types in CCCBDB

All species with C:C bond.

Species Name List all bonds Experimental data
C3H3+ cyclopropenyl cation List all bonds Experimental data
C5H5 cyclopentadienyl radical List all bonds Experimental data
C6H5 phenyl List all bonds Experimental data
C6H5- phenyl anion List all bonds Experimental data
C6H6 Benzene List all bonds Experimental data
C4H4N2 1,3-Diazine List all bonds Experimental data
C4H4N2 Pyrazine List all bonds Experimental data
C4H4N2 Pyridazine List all bonds Experimental data
C5H5N Pyridine List all bonds Experimental data
C5H6N+ Pyridinium List all bonds Experimental data
C6H5CH2 benzyl radical List all bonds Experimental data
C6H5CH3 toluene List all bonds Experimental data
C6H7N 2-Methylpyridine List all bonds Experimental data
C6H5NH2 aniline List all bonds Experimental data
C6H5O phenoxy radical List all bonds Experimental data
C5H5NO 2-Pyridinol List all bonds Experimental data
C5H5NO 3-Pyridinol List all bonds Experimental data
C5H5NO 4-Pyridinol List all bonds Experimental data
C6H5OH phenol List all bonds Experimental data
C6H5F Fluorobenzene List all bonds Experimental data
C6H5Cl chlorobenzene List all bonds Experimental data
C6H5Br bromobenzene List all bonds Experimental data
C6H5CCH phenylacetylene List all bonds Experimental data
C8H6 benzocyclobutadiene List all bonds Experimental data
C6H5CHCH2 Styrene List all bonds Experimental data
C6H5CH2CH3 Ethylbenzene List all bonds Experimental data
CH3C6H4CH3 meta-xylene List all bonds Experimental data
CH3C6H4CH3 paraxylene List all bonds Experimental data
C6H5CN phenyl cyanide List all bonds Experimental data
C6H5CHO benzaldehyde List all bonds Experimental data
C6H5OCH3 Anisole List all bonds Experimental data
C6H4F2 metadifluorobenzene List all bonds Experimental data
C6H4F2 orthodifluorobenzene List all bonds Experimental data
C6H4F2 1,4-difluorobenzene List all bonds Experimental data
C6H4Cl2 1,3-dichlorobenzene List all bonds Experimental data
C9H8 Indene List all bonds Experimental data
C9H12 n-propyl benzene List all bonds Experimental data
C5H4N4 purine List all bonds Experimental data
C8H7N Indole List all bonds Experimental data
C6H5NO2 Nitrobenzene List all bonds Experimental data
C6H5COOH benzoic acid List all bonds Experimental data
CH3COC6H5 acetophenone List all bonds Experimental data
C6H3F3 Benzene trifluoride 123 List all bonds Experimental data
C10H8 Azulene List all bonds Experimental data
C10H8 naphthalene List all bonds Experimental data
Fe(C5H5)2 ferrocene List all bonds Experimental data
C12H8 Acenaphthylene List all bonds Experimental data
C12H8 biphenylene List all bonds Experimental data
C12H10 biphenyl List all bonds Experimental data
C6F6 hexafluorobenzene List all bonds Experimental data
C14H10 Anthracene List all bonds Experimental data
C14H10 Phenanthrene List all bonds Experimental data
C12H10N2 azobenzene List all bonds Experimental data
C16H10 Pyrene List all bonds Experimental data
C24H12 Coronene List all bonds Experimental data