National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
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

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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+ CNH2+ List all bonds Experimental data
H2CN H2CN List all bonds Experimental data
H2CN+ hydrocyanonium cation List all bonds Experimental data
HCNH HCNH List all bonds Experimental data
CH2NH Methanimine List all bonds Experimental data
NCN NCN List all bonds Experimental data
HNCNH diiminomethane List all bonds Experimental data
CH2NN diazomethane 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
CH2NOH formaldoxime List all bonds Experimental data
HOCHNH hydroxymethylimine List all bonds Experimental data
H2CONH2+ protonated formamide List all bonds Experimental data
CH5N3 Guanidine List all bonds Experimental data
NH2COOH2+ Carbamic acid, O-protonated 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
C2H3N3 1H-1,2,4-Triazole 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
C3H3NO Isoxazole List all bonds Experimental data
C3H3NO Oxazole 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
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