CCCBDB list of bond types

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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

Bonds types in CCCBDB

All species with C=N bond.

	Computational Chemistry Comparison and Benchmark DataBase Release 18 (October 2016) Standard Reference Database 101 National Institute of Standards and Technology
	Home All data for one species Geometry Experimental Experimental Geometries Same bond/angle many molecules Internal Coordinates by type Bond angles Calculated Calculated geometry Rotational constant Moments of inertia Products of moments of inertia BSE Bond lengths Show me a calculated geometry Comparisons Bonds, angles Rotational Constants Products of moments of inertia Point group Bad Calculations Bad moment of inertia Tutorials and Explanations Angle formulas Vibrations Experimental Vibrational frequencies Calculated Frequencies Scale factors Reactions Entropies Ions List Ions Energy Calculated Ionization Energy Compare Ionzation energy Electron Affinity Calculated Electron affinity Compare Electron affinity Proton Affinity Calculated Proton affinity Compare Proton affinity Ionization changes point group Experimental One molecule all properties One property a few molecules Enthalpy of formation Entropy Integrated Heat Capacity Heat Capacity Rotational Constants Vibrational Frequencies Dipole moment Ionization Energy Polarizability Quadrupole Point Groups Geometry Experimental Geometries Internal Coordinates by type Bond angles Rotational Constants Point Groups Diatomic bond lengths Vibrations Vibrational frequencies Diatomic Triatomics Energy Atomization Energy Internal Rotation Electrostatics Dipole Quadrupole Polarizability Reference Data Reference states Spin Splittings Molecules with good enthalpy Enthalpy at 0 Kelvin Calculated Energy Optimized Energy Energy 298K Minimum conformation Hydrogen bonds H bond with counterpoise Reaction Reaction Energy 0K Reaction Energy 298K Internal Rotation Barriers to internal rotation Rotational barrier and dipole Rotational Barrier 2 molecules Orbital HOMO LUMO gap HOMO Orbital Energies Nuclear repulsion energy Correlation Full vs Frozen core energies Partial correlation energies Ion Calculated Ionization Energy Vertical ionization Energy Calculated Electron affinity Calculated Proton affinity Atom charge differences Excited State Singlet triplet gap Electronic state Transition state Basis Set Extrapolation BSE energy BSE Bond lengths Geometry Calculated geometry AIM bond orders One type of bond Rotation Rotational constant Products of moments of inertia Moments of inertia Inertial defects Second moments Point group State symmetry <r2> Sorted by r2 Z-matrix Bad Calculations Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Frequencies Animated vibrations Anharmonic Zero point energy (ZPE) Scale Factors Scale factors Scale factor uncertainty Calculate a scale factor Why scale vibrations Set scaling factors Bad Calculations Bad Vib. 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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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