CCCBDB list of bond types

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Species	Name	List all bonds	Experimental data
CN	Cyano radical	List all bonds	Experimental data
CN^-	cyanide anion	List all bonds	Experimental data
HNC	hydrogen isocyanide	List all bonds	Experimental data
HCN	Hydrogen cyanide	List all bonds	Experimental data
HCN⁺	hydrogen cyanide cation	List all bonds	Experimental data
HNC⁺	hydrogen isocyanide cation	List all bonds	Experimental data
HCNH⁺	N-protonated HCN	List all bonds	Experimental data
LiCN	lithium cyanide	List all bonds	Experimental data
NaCN	Sodium Cyanide	List all bonds	Experimental data
KCN	Potassium cyanide	List all bonds	Experimental data
CuCN	Copper cyanide	List all bonds	Experimental data
ZnCN	Zinc monocyanide	List all bonds	Experimental data
ZnNC	Zinc isocyanide	List all bonds	Experimental data
AlCN	Aluminum monocyanide	List all bonds	Experimental data
AlNC	Aluminum isocyanide	List all bonds	Experimental data
HCCN	cyanomethylene	List all bonds	Experimental data
NH₂CN	cyanamide	List all bonds	Experimental data
CH₃CN	Acetonitrile	List all bonds	Experimental data
CH₃CN^-	acetonitrile anion	List all bonds	Experimental data
CH₃CN⁺	Acetonitrile cation	List all bonds	Experimental data
CH₃NC	methyl isocyanide	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
SCN	thiocyanato radical	List all bonds	Experimental data
SCN^-	thiocyanide anion	List all bonds	Experimental data
HCNO	fulminic acid	List all bonds	Experimental data
HOCN	cyanic acid	List all bonds	Experimental data
HSCN	thiocyanic acid	List all bonds	Experimental data
CNF	iso cyanogen fluoride	List all bonds	Experimental data
FCN	Cyanogen fluoride	List all bonds	Experimental data
ClCN	chlorocyanogen	List all bonds	Experimental data
BrCN	Cyanogen bromide	List all bonds	Experimental data
ICN	Cyanogen iodide	List all bonds	Experimental data
C₂N₂	Cyanogen	List all bonds	Experimental data
C₂N₂⁺	Cyanogen cation	List all bonds	Experimental data
HCCCN	Cyanoacetylene	List all bonds	Experimental data
HCCCN⁺	Cyanoacetylene cation	List all bonds	Experimental data
H₂CNCN	cyanamide, methylene	List all bonds	Experimental data
C₃H₃N	acrylonitrile	List all bonds	Experimental data
C₃H₃N⁺	acrylonitrile cation	List all bonds	Experimental data
NH₂CH₂CN	Aminoacetonitrile	List all bonds	Experimental data
C₂H₅CN	ethyl cyanide	List all bonds	Experimental data
HOCH₂CN	cyanomethanol	List all bonds	Experimental data
C₃H₂N₂	Malononitrile	List all bonds	Experimental data
C₄H₅N	(E)-2-Butenenitrile	List all bonds	Experimental data
C₄H₅N	(Z)-2-Butenenitrile	List all bonds	Experimental data
C₄H₅N	Cyclopropanecarbonitrile	List all bonds	Experimental data
CH₂CHCH₂CN	Allylcyanide	List all bonds	Experimental data
C₃H₆N₂	3-Aminopropionitrile	List all bonds	Experimental data
CH₃CH(CH₃)CN	Propanenitrile, 2-methyl-	List all bonds	Experimental data
CH₃CH₂CH₂CN	Butanenitrile	List all bonds	Experimental data
CH₃OCH₂CN	Methoxyacetonitrile	List all bonds	Experimental data
C₄N₂	2-Butynedinitrile	List all bonds	Experimental data
C₄H₂N₂	Fumaronitrile	List all bonds	Experimental data
C₄H₄N₂	Succinonitrile	List all bonds	Experimental data
C₅H₅N	Bicyclo[1.1.0]butane-1-carbonitrile	List all bonds	Experimental data
C₅H₅N	E-2,4-pentadienenitrile	List all bonds	Experimental data
C₅H₇N	(E)-2-Pentenenitrile	List all bonds	Experimental data
C₅H₇N	(E)-3-Pentenenitrile	List all bonds	Experimental data
C₅H₇N	(Z)-2-Pentenenitrile	List all bonds	Experimental data
C₅H₇N	Cyclobutanecarbonitrile	List all bonds	Experimental data
C₅H₉N	Butanenitrile, 2-methyl-	List all bonds	Experimental data
C₅H₉N	Pentanenitrile	List all bonds	Experimental data
C₅H₉N	Propanenitrile, 2,2-dimethyl-	List all bonds	Experimental data
C₄H₇NO	Ethoxyacetonitrile	List all bonds	Experimental data
CF₃CN	Acetonitrile, trifluoro-	List all bonds	Experimental data
CF₃CN⁺	Acetonitrile, trifluoro- cation	List all bonds	Experimental data
CH(CN)₃	tricyanomethane	List all bonds	Experimental data
HN=C=C(CN)₂	Dicyanoketenimine	List all bonds	Experimental data
C₆H₅CN	phenyl cyanide	List all bonds	Experimental data
C(CN)₄	tetracyanomethane	List all bonds	Experimental data
C₆N₄	Tetracyanoethylene	List all bonds	Experimental data
C₆N₄^-	tetracyanoethylene anion	List all bonds	Experimental data

Bonds types in CCCBDB

All species with C#N bond.

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) 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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