National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 19April 2018
NIST Standard Reference Database 101
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
XOlder CCCBDB versions
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers

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Molecules with N in CCCBDB

Click on the molecule name for links to all the data in the CCCBDB for that molecule.
Molecule Name Cation Name Anion Name
N Nitrogen atom N+ Nitrogen atom cation N- Nitrogen atom anion
NH Imidogen NH+ imidogen cation NH- Imidogen anion
LiN Lithium Nitride LiN+ Lithium Nitride cation
BeN Beryllium mononitride BeN+ Beryllium mononitride cation BeN- Beryllium mononitride anion
BN boron nitride BN+ boron nitride cation BN- boron nitride anion
CN Cyano radical CN+ Cyano cation CN- cyanide anion
N2 Nitrogen diatomic N2+ diatomic nitrogen cation N2- nitrogen diatomic anion
NO Nitric oxide NO+ nitric oxide cation NO- nitric oxide anion
NF nitrogen fluoride NF+ nitrogen monofluoirde cation NF- nitrogen monofluorine anion
MgN Magnesium Nitride
AlN Aluminum nitride AlN+ aluminum mononitride cation AlN- aluminum mononitride anion
SiN Silicon nitride SiN+ silicon mononitride cation SiN- silicon mononitride anion
PN Phosphorus mononitride PN+ phosphorus nitride cation PN- phosphorus nitride anion
NS Mononitrogen monosulfide NS+ nitrogen sulfide cation NS- nitrogen sulfide anion
NCl nitrogen monochloride NCl+ nitrogen monochloride cation NCl- nitrogen monochloride anion
TiN Titanium mononitride
GaN Gallium mononitride
AsN Arsenic mononitride
NSe Nitrogen monoselenide
NBr nitrogen monobromide
NH2 Amino radical NH2+ Amino cation NH2- amino anion
ND2 Amidogen-d2
HNB hydrogen nitrogen boron
HCN Hydrogen cyanide HCN+ hydrogen cyanide cation HCN- Hydrogen cyanide anion
HNC hydrogen isocyanide
NNH Dinitrogen monohydride NNH+ Dinitrogen monohydride cation
LiCN lithium cyanide
CN2 3H-Diazirin-3-ylidene
N3 azide radical N3+ azide cation N3- azide anion
HNO Nitrosyl hydride HNO+ Nitrosyl hydride cation HNO- Nitrosyl hydride anion
NOH NOH NOH+ nitric oxide O-protonated
NCO isocyanato radical    NCO- cyanate
     CNO- fulminate
N2O Nitrous oxide N2O+ Nitrous oxide cation N2O- Nitrous oxide anion
NO2 Nitrogen dioxide NO2+ Nitrogen dioxide cation NO2- Nitrogen dioxide anion
FCN Cyanogen fluoride
CNF iso cyanogen fluoride
FNO Nitrosyl fluoride
NF2 Difluoroamino radical NF2+ Difluoroamino cation
NaCN Sodium Cyanide
NNS Nitrogen sulfide
SCN thiocyanato radical    SCN- thiocyanide anion
FNS Thionitrosyl fluoride
FSN Thiazyl fluoride
ClCN chlorocyanogen
ClNO Nitrosyl chloride
KCN Potassium cyanide
CuCN Copper cyanide
ZnCN Zinc monocyanide
ZnNC Zinc isocyanide
BrCN Cyanogen bromide
BrNO Nitrosyl bromide
ICN Cyanogen iodide
INO Nitrosyl iodide
NH3 Ammonia NH3+ ammonia cation NH3- Ammonia anion
ND3 Ammonia-d3
HBNH Boranimine
H2CN H2CN H2CN+ hydrocyanonium cation
N2H2 (Z)-Diazene
N2H2 (E)-diazine N2H2+ trans-diazine cation
Li3N trilithium nitride
HCCN cyanomethylene
HN3 hydrogen azide
C2N2 Cyanogen C2N2+ Cyanogen cation
H2NO nitroxide
HNCO Isocyanic acid
HOCN cyanic acid
HCNO fulminic acid
   NNOH+ Nitrous Oxide, O-protonated
HNNO nitrosoazane HNNO+ Nitrous oxide, N-protonated
HNO2 Nitrous acid HNO2+ nitrous acid cation
ONNO NO dimer
NO3 Nitrogen trioxide NO3+ nitrogen trioxide cation NO3- nitrate anion
NH2F monofluoroamine
FNO2 Nitryl fluoride
N2F2 Dinitrogen difluoride, (E)-
N2F2 (Z)-Difluorodiazene
FONO Nitrosyl hypofluorite
NF3 Nitrogen trifluoride NF3+ Nitrogen trifluoride cation NF3- Nitrogen trifluoride anion
HSCN thiocyanic acid
HNCS Isothiocyanic acid
S2N2 Disulfur dinitride
NH2Cl chloramine
ClNO2 Nitryl chloride
ClONO chlorine nitrite
NCl3 nitrogen trichloride
BrONO Bromine nitrite
NBr3 Nitrogen Tribromide
   NH4+ ammonium cation
CH2NH Methanimine
HNCNH diiminomethane
CH2NN diazirine
CH2NN diazomethane
NH2CN cyanamide
HCCCN Cyanoacetylene HCCCN+ Cyanoacetylene cation
NH2OH hydroxylamine
NH3O Ammonia Oxide
NH2NO Nitrosamide
HNO3 Nitric acid
N2O3 Dinitrogen trioxide
ONONO Nitrosyl nitrite
   NF3H+ protonated nitrogen trifluoride
FNO3 Fluorine nitrate
F3NO Nitrogen trifluoride oxide
NH2SH Thiohydroxylamine
NH3S sulfidoazane
ClONO2 Chlorine nitrate
BrONO2 Bromine nitrate
   CH2NH2+ methyleneamine cation
N2H4 Hydrazine N2H4+ hydrazine cation
CH3CN Acetonitrile CH3CN+ Acetonitrile cation CH3CN- acetonitrile anion
CHNCH2 2H-Azirine
CHNHCH 1H-Azirine
CH3NC methyl isocyanide
H2CCNH Ethenimine
HCCNH2 Ethynamine
H2CNCH methyleneaminomethylene
   NCNH3+ Cyanamide, protonated
   HNCNH2+ diiminomethane, protonated
C4N2 2-Butynedinitrile
CHONH2 formamide
CH2NOH formaldoxime
CH3NO nitrosomethane
CNOH3 1,2-oxaziridine
NH2NO2 nitramide
HOCHNH hydroxymethylimine
   H2NO3+ Nitric Acid, Protonated
HOONO2 peroxy nitric acid
N2O4 Dinitrogen tetroxide
CF3CN Acetonitrile, trifluoro- CF3CN+ Acetonitrile, trifluoro- cation
CH3NH2 methyl amine CH3NH2+ methyl amine cation
   N2H5+ protonated hydrazine
CH3CHN methylmethaniminyl radical
CH2CHNH vinylazine
NHCHNH2 aminomethanimine
C3H3N acrylonitrile C3H3N+ acrylonitrile cation
CH3N3 methyl azide
C3H2N2 Malononitrile
CH2N4 1H-Tetrazole
H2ONH3 Water Ammonia Dimer
   H2CONH2+ protonated formamide
CH3NO2 Methane, nitro-
NH2COOH Carbamic acid
CH3ONO Methyl nitrite
N2O5 Dinitrogen pentoxide
BH3NH3 borane ammonia
CH3NH3 methyl ammonium radical CH3NH3+ protonated methylamine
NH3NH3 Ammonia Dimer
C2H5N Aziridine
CH2CHNH2 aminoethene
CH2NCH3 N-methylmethanimine
CH3CHNH ethanimine
NH2CH2CN Aminoacetonitrile
NH2CCNH2 Diaminoacetylene
   CH3NHN2+ methyl azide, protonated
C3H3N2 imidazolyl radical    C3H3N2- imidizolyl anion
C2H3N3 1H-1,2,4-Triazole
C4H2N2 Fumaronitrile
C2H2N4 sym-tetrazine
NH2CH2OH aminomethanol
NH2CONH2 Urea NH2CONH2+ Urea cation
   NH3COOH+ protonated Carbamic acid
   NH2COOH2+ Carbamic acid, O-protonated
C3H3NO Isoxazole
C3H3NO Oxazole
CH3NO3 Methyl nitrate
NH3BF3 Amminetrifluoroboron
NH2CSNH2 Thiourea
S4N4 Tetrasulfur tetranitride
   C2H5NH+ Protonated Aziridine
   C2H6N+ aziridine, protonated
NH2CH2NH2 diaminomethane
C2H5CN ethyl cyanide
CH5N3 Guanidine
C4H4N pyrrolide radical    C4H4N- pyrrolide anion
C3H4N2 1H-Pyrazole
C3H4N2 1H-Imidazole
C3H4N2 4H-Imidazole
C3H4N2 2H-Imidazole
C3H3N3 1,3,5-Triazine
CH3N5 5-Aminotetrazole
C(CN)4 tetracyanomethane
CH3CONH2 Acetamide
CH3CHNOH Acetaldoxime
HCONHCH3 N-methylformamide
   CH5N2O+ urea, N-protonated
   H2NCOHNH2+ urea, protonated
C2H3NO3 Oxamic acid
C3Cl3N3 1,3,5-Triazine, 2,4,6-trichloro-
CH3CH2NH2 Ethylamine
CH3NHCH3 Dimethylamine
CH3NNCH3 (E)-1,2-Dimethyldiazene
CH3NNCH3 (Z)-1,2-Dimethyldiazene
   CH6N3+ guanidinium
C4H5N Pyrrole
C4H5N (E)-2-Butenenitrile
C4H5N (Z)-2-Butenenitrile
C4H5N Cyclopropanecarbonitrile
C4H5N 3H-pyrrole
C4H5N 2H-pyrrole
C4H4N2 Succinonitrile
C4H4N2 Pyridazine
C4H4N2 1,3-Diazine
C4H4N2 Pyrazine
C2H4N4 1H-Tetrazole, 5-methyl-
C2H4N4 1H-Tetrazole, 1-methyl-
C2H4N4 2H-Tetrazole, 2-methyl-
C6N4 Tetracyanoethylene    C6N4- tetracyanoethylene anion
CH2CHCONH2 Acrylamide
CH3OCH2CN Methoxyacetonitrile
H2NCH2COOH Glycine
C2H4N2O2 Oxalamide
C2H4O4 Formic acid dimer
CH5N3S Hydrazinecarbothioamide
CH3SO2NH2 methanesulfonamide
C2H4N2S2 Ethanedithioamide
   (CH3)2NH2+ dimethylammonium cation
   CH3CH2NH3+ ethylamine, protonated
C3H7N Cyclopropylamine
   C4H6N+ pyrrole, protonated
   C4H6N+ pyrrole, beta-protonated
   C4H6N+ pyrrole, alpha-protonated
C3H6N2 3-Aminopropionitrile
C5H5N Pyridine
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile
HOCH2CH2NH2 monoethanolamine
C2H6N2O Urea, methyl-
C4H5NO Isoxazole, 5-methyl-
C4H5NO 3-Methylisoxazole
C2H5NO3 Nitric acid, ethyl ester
C4H5NS 4-Methylthiazole
C2H8N2 Ethylenediamine
CH3NHNHCH3 dimethyl hydrazine
CH3CH(CH3)CN Propanenitrile, 2-methyl-
CH3CH2CH2CN Butanenitrile
B3N3H6 borazine
   C5H6N+ Pyridinium
C4H6N2 1H-Imidazole, 2-methyl-
C3H7NO dimethylformamide
C3H7NO Propanamide
C2H6N2O2 Dimethylnitroamine
C2H6N2O2 (E)-Azodioxymethane
C5H5NO 3-Pyridinol
C5H5NO 2-Pyridinol
C5H5NO 4-Pyridinol
C5H5NO 3(2H)-Pyridinone
C5H5NO 3(6H)-Pyridinone
C5H5NO 3(4H)-Pyridinone
C5H5NO 2(5H)-Pyridinone
C5H5NO 2(3H)-Pyridinone
C5H5NO 4(3H)-Pryidinone
C5H5NO 4(1H)-Pryidinone
C5H5NO 2(1H)-Pyridinone
C4H4N2O2 Uracil
C3H3N3O3 cyanuric acid
CH6N4S Carbonothioic dihydrazide
CH3CH(NH2)CH3 2-Propanamine
N(CH3)3 Trimethylamine
NH2CH2CH2CH3 1-Propanamine
C5H7N 1H-Pyrrole, 1-methyl-
C5H7N Cyclobutanecarbonitrile
C5H7N (E)-3-Pentenenitrile
C5H7N (Z)-2-Pentenenitrile
C5H7N (E)-2-Pentenenitrile
C6H5CN phenyl cyanide
C5H4N4 purine
C4H7NO Methacrylamide
C4H7NO 2-Pyrrolidinone
C4H7NO Oxazole, 4,5-dihydro-2-methyl-
C4H7NO Ethoxyacetonitrile
HCONH2CN2H4 formamide aminomethanimine dimer
NH2COOC2H5 Urethane
CH3CH(NH2)COOH Alanine
NH2CH2CH2COOH β–alanine
CH3NHCH2COOH Sarcosine
CH3CH(CH3)ONO Isopropyl nitrite
C3H7ONO Propyl nitrite
C6H5NO nitrosobenzene
   C3H7NH3+ n-propylamine, protonated
   (CH3)3NH+ protonated trimethyl amine
C6H7N 2-Methylpyridine
C4H9N Pyrrolidine
C4H9N Cyclobutylamine
C6H5NH2 aniline
NH(CH3)CONH(CH3) Urea, N,N'-dimethyl-
N(CH3)2CONH2 Urea, N,N-dimethyl-
NH2CONHC2H5 Urea, ethyl-
C6H5NO2 Nitrobenzene
C3H10N2 1,2-Diaminopropane
C5H9N Pentanenitrile
C5H9N Propanenitrile, 2,2-dimethyl-
C5H9N 1,2,3,6-Tetrahydropyridine
C5H9N Butanenitrile, 2-methyl-
C4H9NO Butanamide
C4H9NO Propanamide, 2-methyl-
C(CH3)3NH2 2-Propanamine, 2-methyl-
C(NH2)H2C(CH3)HCH3 1-Propanamine, 2-methyl-
C(NH2)H2CH2CH2CH3 1-Butanamine
NH(C2H5)2 diethylamine
CH3C(NH2)HCH2CH3 2-Butanamine
C8H7N Indole
   NC4H12+ tetramethyl ammonium cation
C5H11N Piperidine
C5H11N Cyclopentanamine
C4H11NO Diethylhydroxylamine
C5H9NO2 Proline
C4H12N2 2-Methyl-1,2-propanediamine
C4H12N2 1,2-Butanediamine
C6H13N cyclohexanamine
C6H13N 2-Methylpiperidine
C6H12N2 Triethylenediamine
C6H15N triethylamine
C12H10N2 azobenzene