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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© 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.

I.B.1.d.2.

Bonds types in CCCBDB

All species with C=N bond.

Species	Name	List all bonds	Experimental data
CN+	Cyano cation	List all bonds	Experimental data
HCN-	Hydrogen cyanide anion	List all bonds	Experimental data
CNH2+	N-protonated hydrogen isocyanide	List all bonds	Experimental data
H2CN	Dihydrogen cyanide radical	List all bonds	Experimental data
H2CN+	hydrocyanonium cation	List all bonds	Experimental data
HCNH	methyleneazane	List all bonds	Experimental data
CH2NH	Methanimine	List all bonds	Experimental data
CH2NH+	Methanimine cation	List all bonds	Experimental data
CHNH2+	Aminocarbene cation	List all bonds	Experimental data
CNN	Diazocarbene	List all bonds	Experimental data
NCN	Cyanoimidogen	List all bonds	Experimental data
HCNN	diazomethyl radical	List all bonds	Experimental data
HNCNH	diiminomethane	List all bonds	Experimental data
CH2NN	diazomethane	List all bonds	Experimental data
CHNCH2	2H-Azirine	List all bonds	Experimental data
H2CCNH	Ethenimine	List all bonds	Experimental data
H2CNCH	methyleneaminomethylene	List all bonds	Experimental data
HCNCH2+	2H-Azirine cation	List all bonds	Experimental data
HNCNH2+	diiminomethane, protonated	List all bonds	Experimental data
CH3CHN	methylmethaniminyl radical	List all bonds	Experimental data
NHCHNH2	aminomethanimine	List all bonds	Experimental data
CH2NCH3	N-methylmethanimine	List all bonds	Experimental data
CH3CHNH	ethanimine	List all bonds	Experimental data
CNO-	fulminate	List all bonds	Experimental data
NCO	isocyanato radical	List all bonds	Experimental data
NCO-	cyanate	List all bonds	Experimental data
HNCO	Isocyanic acid	List all bonds	Experimental data
HNCS	Isothiocyanic acid	List all bonds	Experimental data
CH2NOH	formaldoxime	List all bonds	Experimental data
HOCHNH	hydroxymethylimine	List all bonds	Experimental data
NHCHSH	Methanimidothioic acid	List all bonds	Experimental data
H2CONH2+	protonated formamide	List all bonds	Experimental data
H2CNCN	cyanamide, methylene	List all bonds	Experimental data
HNCCNH	Ethenediimine	List all bonds	Experimental data
CH5N3	Guanidine	List all bonds	Experimental data
CH3NCO	methylisocyante	List all bonds	Experimental data
NH2COOH2+	Carbamic acid, O-protonated	List all bonds	Experimental data
CH3C(OH)=NH	Ethaninidic acid	List all bonds	Experimental data
CH3CHNOH	Acetaldoxime	List all bonds	Experimental data
CH2N4	1H-Tetrazole	List all bonds	Experimental data
C3H3N2	imidazolyl radical	List all bonds	Experimental data
C3H3N2-	imidizolyl anion	List all bonds	Experimental data
C3H4N2	1H-Imidazole	List all bonds	Experimental data
C3H4N2	1H-Pyrazole	List all bonds	Experimental data
C3H4N2	2H-Imidazole	List all bonds	Experimental data
C3H4N2	4H-Imidazole	List all bonds	Experimental data
C4H5N	2H-pyrrole	List all bonds	Experimental data
C4H5N	3H-pyrrole	List all bonds	Experimental data
C4H6N+	pyrrole, alpha-protonated	List all bonds	Experimental data
C4H6N+	pyrrole, beta-protonated	List all bonds	Experimental data
C2H2N2S	1,3,4-Thiadiazole	List all bonds	Experimental data
C3H3NO	Isoxazole	List all bonds	Experimental data
C3H3NO	Oxazole	List all bonds	Experimental data
C3H3NS	Thiazole	List all bonds	Experimental data
C2H2N2O	Furazan	List all bonds	Experimental data
CH3N5	5-Aminotetrazole	List all bonds	Experimental data
C2H4N4	1H-Tetrazole, 1-methyl-	List all bonds	Experimental data
C2H4N4	1H-Tetrazole, 5-methyl-	List all bonds	Experimental data
C2H4N4	2H-Tetrazole, 2-methyl-	List all bonds	Experimental data
C4H6N2	1H-Imidazole, 2-methyl-	List all bonds	Experimental data
C4H5NO	3-Methylisoxazole	List all bonds	Experimental data
C4H5NO	Isoxazole, 5-methyl-	List all bonds	Experimental data
C4H5NS	4-Methylthiazole	List all bonds	Experimental data
C4H7NO	Oxazole, 4,5-dihydro-2-methyl-	List all bonds	Experimental data
HCONH2CN2H4	formamide aminomethanimine dimer	List all bonds	Experimental data
HN=C=C(CN)2	Dicyanoketenimine	List all bonds	Experimental data
C5H5NO	2(3H)-Pyridinone	List all bonds	Experimental data
C5H5NO	2(5H)-Pyridinone	List all bonds	Experimental data
C5H5NO	3(2H)-Pyridinone	List all bonds	Experimental data
C5H5NO	3(4H)-Pyridinone	List all bonds	Experimental data
C5H5NO	3(6H)-Pyridinone	List all bonds	Experimental data
C5H5NO	4(3H)-Pryidinone	List all bonds	Experimental data
C5H4N4	purine	List all bonds	Experimental data