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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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.

I.B.1.d.2.

Bonds types in CCCBDB

All species with C:N bond.

Species	Name	List all bonds	Experimental data
C2H3N3	1H-1,2,4-Triazole	List all bonds	Experimental data
C2H2N4	sym-tetrazine	List all bonds	Experimental data
C3H3N3	1,3,5-Triazine	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
C6H7N	2-Methylpyridine	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
C5H4N4	purine	List all bonds	Experimental data
C3Cl3N3	1,3,5-Triazine, 2,4,6-trichloro-	List all bonds	Experimental data