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
CNH2	Aminomethylidyne radical	List all bonds	Experimental data
CHNH2	aminomethylene	List all bonds	Experimental data
CH2NH2+	methyleneamine cation	List all bonds	Experimental data
CH3NH2	methyl amine	List all bonds	Experimental data
CH3NH2+	methyl amine cation	List all bonds	Experimental data
CH3NH3	methyl ammonium radical	List all bonds	Experimental data
CH3NH3+	protonated methylamine	List all bonds	Experimental data
CN2	3H-Diazirin-3-ylidene	List all bonds	Experimental data
CH2N2	diazirine	List all bonds	Experimental data
NH2CN	cyanamide	List all bonds	Experimental data
CH3NC	methyl isocyanide	List all bonds	Experimental data
CHNCH2	2H-Azirine	List all bonds	Experimental data
CHNHCH	1H-Azirine	List all bonds	Experimental data
HCCNH2	Ethynamine	List all bonds	Experimental data
HCNCH2+	2H-Azirine cation	List all bonds	Experimental data
NCNH3+	Cyanamide, protonated	List all bonds	Experimental data
NH2CNH+	cyanamide, cn protonated	List all bonds	Experimental data
NH3CN+	cyanamide, amine protonated	List all bonds	Experimental data
CH2CHNH	vinylazine	List all bonds	Experimental data
NHCHNH2	aminomethanimine	List all bonds	Experimental data
C2H5N	Aziridine	List all bonds	Experimental data
CH2CHNH2	aminoethene	List all bonds	Experimental data
CH2NCH3	N-methylmethanimine	List all bonds	Experimental data
C2H5NH+	Protonated Aziridine	List all bonds	Experimental data
C2H6N+	aziridine, protonated	List all bonds	Experimental data
NH2CH2NH2	diaminomethane	List all bonds	Experimental data
CH3CH2NH2	Ethylamine	List all bonds	Experimental data
CH3NHCH3	Dimethylamine	List all bonds	Experimental data
NH2CH2NH3+	diaminoethane, protonated	List all bonds	Experimental data
(CH3)2NH2+	dimethylammonium cation	List all bonds	Experimental data
CH3CH2NH3+	ethylamine, protonated	List all bonds	Experimental data
CH3NO	nitrosomethane	List all bonds	Experimental data
CHONH2	formamide	List all bonds	Experimental data
CNOH3	1,2-oxaziridine	List all bonds	Experimental data
CHSNH2	thioformamide	List all bonds	Experimental data
NH2CHOH+	Formamide, O-protonated	List all bonds	Experimental data
NH2CH2OH	aminomethanol	List all bonds	Experimental data
H2CNCN	cyanamide, methylene	List all bonds	Experimental data
CH3N3	methyl azide	List all bonds	Experimental data
NH2CCNH2	Diaminoacetylene	List all bonds	Experimental data
NH2CH2CN	Aminoacetonitrile	List all bonds	Experimental data
CH3NHN2+	methyl azide, protonated	List all bonds	Experimental data
CH5N3	Guanidine	List all bonds	Experimental data
CH3NNCH3	(Z)-1,2-Dimethyldiazene	List all bonds	Experimental data
H2NCHCHNH2	diaminoethylene	List all bonds	Experimental data
CH6N3+	guanidinium	List all bonds	Experimental data
C3H7N	Cyclopropylamine	List all bonds	Experimental data
CH7N3	triaminomethane	List all bonds	Experimental data
C3H7N	Azetidine	List all bonds	Experimental data
C2H8N2	Ethylenediamine	List all bonds	Experimental data
CH3NHNHCH3	dimethyl hydrazine	List all bonds	Experimental data
CH3CH(NH2)CH3	2-Propanamine	List all bonds	Experimental data
N(CH3)3	Trimethylamine	List all bonds	Experimental data
NH2CH2CH2CH3	1-Propanamine	List all bonds	Experimental data
(CH3)3NH+	protonated trimethyl amine	List all bonds	Experimental data
C3H7NH3+	n-propylamine, protonated	List all bonds	Experimental data
C2H3NO	Nitrosoethylene	List all bonds	Experimental data
CH3NCO	methylisocyante	List all bonds	Experimental data
CH3NO2	Methane, nitro-	List all bonds	Experimental data
NH2COOH	Carbamic acid	List all bonds	Experimental data
NH2CONH2	Urea	List all bonds	Experimental data
NH2CONH2+	Urea cation	List all bonds	Experimental data
NH2CSNH2	Thiourea	List all bonds	Experimental data
NH3COOH+	protonated Carbamic acid	List all bonds	Experimental data
CH2C(OH)NH2	1-amino vinyl alchohol	List all bonds	Experimental data
CH3CONH2	Acetamide	List all bonds	Experimental data
HCONHCH3	N-methylformamide	List all bonds	Experimental data
CH3CSNH2	Ethanethioamide	List all bonds	Experimental data
CH5N2O+	urea, N-protonated	List all bonds	Experimental data
H2NCOHNH2+	urea, protonated	List all bonds	Experimental data
CH3NNCH3	(E)-1,2-Dimethyldiazene	List all bonds	Experimental data
HOCH2CH2NH2	monoethanolamine	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
C4H4N	pyrrolide radical	List all bonds	Experimental data
C4H4N-	pyrrolide 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
C4H5N	Pyrrole	List all bonds	Experimental data
C4H6N+	pyrrole, alpha-protonated	List all bonds	Experimental data
C4H6N+	pyrrole, beta-protonated	List all bonds	Experimental data
C4H6N+	pyrrole, protonated	List all bonds	Experimental data
C3H6N2	3-Aminopropionitrile	List all bonds	Experimental data
C4H9N	Cyclobutylamine	List all bonds	Experimental data
C4H9N	Pyrrolidine	List all bonds	Experimental data
C3H10N2	1,2-Diaminopropane	List all bonds	Experimental data
C(CH3)3NH2	2-Propanamine, 2-methyl-	List all bonds	Experimental data
C(NH2)H2C(CH3)HCH3	1-Propanamine, 2-methyl-	List all bonds	Experimental data
C(NH2)H2CH2CH2CH3	1-Butanamine	List all bonds	Experimental data
CH3C(NH2)HCH2CH3	2-Butanamine	List all bonds	Experimental data
NH(C2H5)2	diethylamine	List all bonds	Experimental data
NC4H12+	tetramethyl ammonium cation	List all bonds	Experimental data
C3H3NO	Oxazole	List all bonds	Experimental data
C3H3NS	Thiazole	List all bonds	Experimental data
CH2CHCONH2	Acrylamide	List all bonds	Experimental data
CH5N3S	Hydrazinecarbothioamide	List all bonds	Experimental data
H2NCH2COOH	Glycine	List all bonds	Experimental data
C2H6N2O	Urea, methyl-	List all bonds	Experimental data
C3H7NO	dimethylformamide	List all bonds	Experimental data
C3H7NO	Propanamide	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
C5H7N	1H-Pyrrole, 1-methyl-	List all bonds	Experimental data
C5H9N	1,2,3,6-Tetrahydropyridine	List all bonds	Experimental data
C5H11N	Cyclopentanamine	List all bonds	Experimental data
C5H11N	Piperidine	List all bonds	Experimental data
C4H12N2	1,2-Butanediamine	List all bonds	Experimental data
C4H12N2	2-Methyl-1,2-propanediamine	List all bonds	Experimental data
C2H3NO3	Oxamic acid	List all bonds	Experimental data
C2H4N2O2	Oxalamide	List all bonds	Experimental data
C2H4N2S2	Ethanedithioamide	List all bonds	Experimental data
C4H5NS	4-Methylthiazole	List all bonds	Experimental data
CH6N4S	Carbonothioic dihydrazide	List all bonds	Experimental data
C2H6N2O2	(E)-Azodioxymethane	List all bonds	Experimental data
C2H6N2O2	Dimethylnitroamine	List all bonds	Experimental data
C4H7NO	2-Pyrrolidinone	List all bonds	Experimental data
C4H7NO	Methacrylamide	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
CH3CH(NH2)COOH	Alanine	List all bonds	Experimental data
CH3NHCH2COOH	Sarcosine	List all bonds	Experimental data
NH2CH2CH2COOH	β–alanine	List all bonds	Experimental data
NH2COOC2H5	Urethane	List all bonds	Experimental data
N(CH3)2CONH2	Urea, N,N-dimethyl-	List all bonds	Experimental data
NH(CH3)CONH(CH3)	Urea, N,N'-dimethyl-	List all bonds	Experimental data
NH2CONHC2H5	Urea, ethyl-	List all bonds	Experimental data
C4H9NO	Butanamide	List all bonds	Experimental data
C4H9NO	Propanamide, 2-methyl-	List all bonds	Experimental data
C4H11NO	Diethylhydroxylamine	List all bonds	Experimental data
C6H5NH2	aniline	List all bonds	Experimental data
C6H13N	2-Methylpiperidine	List all bonds	Experimental data
C6H13N	cyclohexanamine	List all bonds	Experimental data
C6H15N	triethylamine	List all bonds	Experimental data
C5H5NO	2(1H)-Pyridinone	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(1H)-Pryidinone	List all bonds	Experimental data
C5H5NO	4(3H)-Pryidinone	List all bonds	Experimental data
HO2CCHNH2CH2OH	Serine	List all bonds	Experimental data
C6H12N2	Triethylenediamine	List all bonds	Experimental data
C4H4N2O2	Uracil	List all bonds	Experimental data
C5H9NO2	Proline	List all bonds	Experimental data
C6H5NO	nitrosobenzene	List all bonds	Experimental data
C5H4N4	purine	List all bonds	Experimental data
C8H7N	Indole	List all bonds	Experimental data
C3H3N3O3	cyanuric acid	List all bonds	Experimental data
C6H5NO2	Nitrobenzene	List all bonds	Experimental data
C12H10N2	azobenzene	List all bonds	Experimental data