Species |
Name |
Bond Length (Å) |
Atom1 index |
Atom2 index |
CN- |
cyanide anion |
1.193 |
1 |
2 |
CN |
Cyano radical |
1.171 |
1 |
2 |
CN+ |
Cyano cation |
1.198 |
1 |
2 |
HCN |
Hydrogen cyanide |
1.164 |
1 |
3 |
HCN+ |
hydrogen cyanide cation |
1.210 |
1 |
3 |
HNC+ |
hydrogen isocyanide cation |
1.143 |
1 |
2 |
H2CN |
Dihydrogen cyanide radical |
1.258 |
1 |
2 |
H2CN+ |
hydrocyanonium cation |
1.219 |
1 |
2 |
CNH2 |
Aminomethylidyne radical |
1.323 |
1 |
2 |
CNH2+ |
N-protonated hydrogen isocyanide |
1.262 |
1 |
2 |
HCNH |
methyleneazane |
1.234 |
1 |
2 |
HCNH+ |
N-protonated HCN |
1.145 |
1 |
2 |
CH2NH |
Methanimine |
1.284 |
1 |
2 |
CH2NH+ |
Methanimine cation |
1.246 |
1 |
2 |
CHNH2 |
aminomethylene |
1.333 |
1 |
2 |
CH2NH2+ |
methyleneamine cation |
1.286 |
1 |
2 |
CH3NH2 |
methyl amine |
1.493 |
1 |
2 |
CH3NH2+ |
methyl amine cation |
1.486 |
1 |
2 |
CH3NH3 |
methyl ammonium radical |
1.562 |
1 |
2 |
CH3NH3+ |
protonated methylamine |
1.557 |
1 |
2 |
NCN |
Cyanoimidogen |
1.240 |
1 |
2 |
|
|
1.240 |
1 |
3 |
LiCN |
lithium cyanide |
1.189 |
2 |
3 |
CNN |
Diazocarbene |
1.209 |
1 |
2 |
CN2 |
3H-Diazirin-3-ylidene |
1.466 |
1 |
2 |
|
|
1.466 |
1 |
3 |
NaCN |
Sodium Cyanide |
1.188 |
1 |
2 |
AlCN |
Aluminum monocyanide |
1.174 |
2 |
3 |
AlNC |
Aluminum isocyanide |
1.193 |
2 |
3 |
KCN |
Potassium cyanide |
1.189 |
2 |
3 |
ZnCN |
Zinc monocyanide |
1.157 |
2 |
3 |
ZnNC |
Zinc isocyanide |
1.184 |
2 |
3 |
NCO- |
cyanate |
1.193 |
1 |
2 |
NCO |
isocyanato radical |
1.217 |
1 |
2 |
CNO- |
fulminate |
1.195 |
1 |
2 |
SCN- |
thiocyanide anion |
1.176 |
1 |
3 |
SCN |
thiocyanato radical |
1.163 |
1 |
3 |
FCN |
Cyanogen fluoride |
1.163 |
1 |
3 |
CNF |
iso cyanogen fluoride |
1.190 |
1 |
2 |
BrCN |
Cyanogen bromide |
1.165 |
1 |
2 |
ICN |
Cyanogen iodide |
1.167 |
2 |
3 |
HCCN |
cyanomethylene |
1.193 |
2 |
3 |
HNCO |
Isocyanic acid |
1.197 |
2 |
3 |
HOCN |
cyanic acid |
1.165 |
1 |
2 |
HCNO |
fulminic acid |
1.164 |
2 |
3 |
HSCN |
thiocyanic acid |
1.165 |
2 |
3 |
HNCS |
Isothiocyanic acid |
1.173 |
1 |
2 |
HNCNH |
diiminomethane |
1.224 |
1 |
2 |
|
|
1.224 |
1 |
3 |
CH2N2 |
diazirine |
1.555 |
1 |
2 |
|
|
1.555 |
1 |
3 |
CH2NN |
diazomethane |
1.306 |
1 |
2 |
NH2CN |
cyanamide |
1.169 |
1 |
2 |
|
|
1.340 |
1 |
3 |
CH3CN- |
acetonitrile anion |
1.217 |
2 |
3 |
CH3CN |
Acetonitrile |
1.162 |
2 |
3 |
CH3CN+ |
Acetonitrile cation |
1.210 |
2 |
3 |
CHNCH2 |
2H-Azirine |
1.272 |
1 |
2 |
|
|
1.634 |
1 |
3 |
CHNHCH |
1H-Azirine |
1.599 |
1 |
2 |
|
|
1.599 |
1 |
3 |
CH3NC |
methyl isocyanide |
1.449 |
1 |
2 |
|
|
1.181 |
2 |
3 |
NCNH3+ |
Cyanamide, protonated |
1.161 |
1 |
2 |
|
|
1.427 |
1 |
3 |
HNCNH2+ |
diiminomethane, protonated |
1.154 |
1 |
2 |
|
|
1.296 |
1 |
3 |
NH3CN+ |
cyanamide, amine protonated |
1.427 |
1 |
2 |
|
|
1.161 |
1 |
3 |
H2CCNH |
Ethenimine |
1.228 |
2 |
3 |
HCCNH2 |
Ethynamine |
1.345 |
2 |
3 |
NH2CNH+ |
cyanamide, cn protonated |
1.154 |
1 |
2 |
|
|
1.296 |
1 |
3 |
H2CNCH |
methyleneaminomethylene |
1.288 |
1 |
2 |
|
|
1.229 |
2 |
3 |
CHONH2 |
formamide |
1.370 |
1 |
3 |
CH2NOH |
formaldoxime |
1.281 |
1 |
2 |
CH3NO |
nitrosomethane |
1.531 |
1 |
2 |
CNOH3 |
1,2-oxaziridine |
1.490 |
1 |
2 |
HOCHNH |
hydroxymethylimine |
1.267 |
1 |
3 |
CHSNH2 |
thioformamide |
1.338 |
1 |
3 |
NHCHSH |
Methanimidothioic acid |
1.268 |
1 |
2 |
NHCHNH2 |
aminomethanimine |
1.378 |
1 |
2 |
|
|
1.282 |
1 |
3 |
CH3CHN |
methylmethaniminyl radical |
1.253 |
1 |
3 |
CH2CHNH |
vinylazine |
1.340 |
1 |
3 |
H2CONH2+ |
protonated formamide |
1.301 |
1 |
3 |
NH2CHOH+ |
Formamide, O-protonated |
1.301 |
1 |
3 |
C2H5N |
Aziridine |
1.523 |
1 |
3 |
|
|
1.523 |
1 |
4 |
CH2CHNH2 |
aminoethene |
1.402 |
2 |
3 |
CH2NCH3 |
N-methylmethanimine |
1.493 |
1 |
2 |
|
|
1.276 |
2 |
3 |
CH3CHNH |
ethanimine |
1.280 |
2 |
3 |
NH2CH2OH |
aminomethanol |
1.456 |
1 |
2 |
NH2CH2NH2 |
diaminomethane |
1.484 |
1 |
2 |
|
|
1.484 |
1 |
3 |
C2H5NH+ |
Protonated Aziridine |
1.020 |
1 |
2 |
|
|
1.020 |
1 |
3 |
C2H6N+ |
aziridine, protonated |
1.545 |
1 |
2 |
|
|
1.545 |
1 |
3 |
CH3CH2NH2 |
Ethylamine |
1.491 |
1 |
2 |
CH3NHCH3 |
Dimethylamine |
1.484 |
1 |
3 |
|
|
1.484 |
1 |
4 |
(CH3)2NH2+ |
dimethylammonium cation |
1.542 |
1 |
2 |
|
|
1.542 |
1 |
3 |
CH3CH2NH3+ |
ethylamine, protonated |
1.566 |
1 |
2 |
C2N2 |
Cyanogen |
1.161 |
1 |
3 |
|
|
1.161 |
2 |
4 |
HCCCN |
Cyanoacetylene |
1.163 |
1 |
2 |
HNCCNH |
Ethenediimine |
1.248 |
1 |
3 |
|
|
1.248 |
2 |
4 |
H2CNCN |
cyanamide, methylene |
1.283 |
1 |
2 |
|
|
1.164 |
3 |
4 |
|
|
1.368 |
2 |
3 |
C3H3N+ |
acrylonitrile cation |
1.167 |
1 |
2 |
CH3N3 |
methyl azide |
1.514 |
1 |
2 |
CH3NO2 |
Methane, nitro- |
1.507 |
1 |
2 |
HOCH2CN |
cyanomethanol |
1.160 |
2 |
7 |
NH2COOH |
Carbamic acid |
1.357 |
1 |
3 |
CH3NCO |
methylisocyante |
1.452 |
1 |
2 |
|
|
1.188 |
2 |
3 |
NH2CH2CN |
Aminoacetonitrile |
1.161 |
3 |
4 |
|
|
1.480 |
1 |
2 |
NH2CCNH2 |
Diaminoacetylene |
1.344 |
1 |
3 |
|
|
1.344 |
2 |
4 |
CH3NHN2+ |
methyl azide, protonated |
1.516 |
1 |
2 |
NH2CONH2 |
Urea |
1.385 |
1 |
3 |
|
|
1.385 |
1 |
4 |
NH3COOH+ |
protonated Carbamic acid |
1.562 |
1 |
3 |
NH2COOH2+ |
Carbamic acid, O-protonated |
1.307 |
1 |
3 |
C2H5CN |
ethyl cyanide |
1.160 |
3 |
4 |
CH5N3 |
Guanidine |
1.280 |
1 |
2 |
|
|
1.403 |
1 |
3 |
|
|
1.404 |
1 |
4 |
CH3CHNOH |
Acetaldoxime |
1.281 |
2 |
3 |
HCONHCH3 |
N-methylformamide |
1.364 |
1 |
3 |
|
|
1.472 |
3 |
4 |
CH5N2O+ |
urea, N-protonated |
1.631 |
1 |
3 |
|
|
1.332 |
1 |
4 |
CH3C(OH)=NH |
Ethaninidic acid |
1.267 |
1 |
3 |
H2NCOHNH2+ |
urea, protonated |
1.328 |
1 |
3 |
|
|
1.318 |
1 |
4 |
CH3CSNH2 |
Ethanethioamide |
1.339 |
1 |
4 |
H2NCHCHNH2 |
diaminoethylene |
1.431 |
1 |
3 |
|
|
1.431 |
2 |
4 |
CH3NNCH3 |
(Z)-1,2-Dimethyldiazene |
1.524 |
1 |
3 |
|
|
1.524 |
2 |
4 |
CH6N3+ |
guanidinium |
1.338 |
1 |
2 |
|
|
1.338 |
1 |
3 |
|
|
1.338 |
1 |
4 |
CH3NNCH3 |
(E)-1,2-Dimethyldiazene |
1.503 |
1 |
3 |
|
|
1.503 |
2 |
4 |
CH7N3 |
triaminomethane |
1.478 |
1 |
3 |
|
|
1.478 |
1 |
4 |
|
|
1.478 |
1 |
5 |
HOCH2CH2NH2 |
monoethanolamine |
1.495 |
1 |
2 |
C2H8N2 |
Ethylenediamine |
1.485 |
1 |
3 |
|
|
1.485 |
2 |
4 |
CH3NHNHCH3 |
dimethyl hydrazine |
1.489 |
1 |
3 |
|
|
1.489 |
2 |
4 |
NH2CH2CH2CH3 |
1-Propanamine |
1.488 |
3 |
4 |
C3H7NH3+ |
n-propylamine, protonated |
1.565 |
3 |
4 |
(CH3)3NH+ |
protonated trimethyl amine |
1.027 |
1 |
2 |
|
|
1.532 |
1 |
3 |
|
|
1.532 |
1 |
4 |
C3H2N2 |
Malononitrile |
1.157 |
2 |
6 |
|
|
1.157 |
3 |
7 |
CH2N4 |
1H-Tetrazole |
1.363 |
1 |
2 |
|
|
1.325 |
1 |
5 |
C2H2N2O |
Furazan |
1.304 |
2 |
4 |
|
|
1.304 |
3 |
5 |
C3H3N2- |
imidizolyl anion |
1.366 |
1 |
2 |
|
|
1.366 |
1 |
3 |
|
|
1.392 |
2 |
4 |
|
|
1.392 |
3 |
5 |
C3H3N2 |
imidazolyl radical |
1.404 |
1 |
2 |
|
|
1.404 |
1 |
3 |
|
|
1.318 |
2 |
4 |
|
|
1.318 |
3 |
5 |
C3H3NO |
Isoxazole |
1.315 |
2 |
4 |
C3H3NO |
Oxazole |
1.302 |
2 |
3 |
|
|
1.424 |
3 |
4 |
C3H3NS |
Thiazole |
1.288 |
2 |
4 |
|
|
1.421 |
4 |
5 |
C3H4N2 |
1H-Imidazole |
1.321 |
2 |
4 |
|
|
1.409 |
4 |
5 |
|
|
1.382 |
1 |
2 |
|
|
1.396 |
1 |
3 |
C3H4N2 |
4H-Imidazole |
1.283 |
2 |
3 |
|
|
1.511 |
3 |
4 |
|
|
1.484 |
1 |
2 |
|
|
1.292 |
1 |
5 |
C3H4N2 |
2H-Imidazole |
1.374 |
1 |
2 |
|
|
1.374 |
1 |
3 |
|
|
1.257 |
2 |
4 |
|
|
1.257 |
3 |
5 |
C4H4N- |
pyrrolide anion |
1.381 |
1 |
2 |
|
|
1.381 |
1 |
3 |
C4H4N |
pyrrolide radical |
1.359 |
1 |
2 |
|
|
1.359 |
1 |
3 |
C4H5N |
Pyrrole |
1.390 |
1 |
3 |
|
|
1.390 |
1 |
4 |
CH3OCH2CN |
Methoxyacetonitrile |
1.158 |
4 |
5 |
C4H6N+ |
pyrrole, protonated |
1.524 |
1 |
2 |
|
|
1.524 |
1 |
3 |
C4H6N+ |
pyrrole, beta-protonated |
1.297 |
1 |
2 |
|
|
1.471 |
1 |
3 |
C4H6N+ |
pyrrole, alpha-protonated |
1.501 |
1 |
2 |
|
|
1.303 |
1 |
3 |
CH3CH(CH3)CN |
Propanenitrile, 2-methyl- |
1.159 |
1 |
2 |
CH3CH2CH2CN |
Butanenitrile |
1.159 |
1 |
2 |
C3H7NO |
dimethylformamide |
1.367 |
1 |
3 |
|
|
1.469 |
3 |
4 |
|
|
1.464 |
3 |
5 |
C(NH2)H2CH2CH2CH3 |
1-Butanamine |
1.486 |
1 |
2 |
NH(C2H5)2 |
diethylamine |
1.483 |
1 |
2 |
|
|
1.483 |
1 |
3 |
NC4H12+ |
tetramethyl ammonium cation |
1.527 |
1 |
2 |
|
|
1.527 |
1 |
3 |
|
|
1.527 |
1 |
4 |
|
|
1.527 |
1 |
5 |
C2H2N4 |
sym-tetrazine |
1.346 |
1 |
3 |
|
|
1.346 |
2 |
5 |
|
|
1.346 |
2 |
6 |
C4H2N2 |
Fumaronitrile |
1.158 |
3 |
5 |
|
|
1.158 |
4 |
6 |
C2H3NO3 |
Oxamic acid |
1.339 |
2 |
6 |
C4H4N2 |
Pyrazine |
1.349 |
1 |
3 |
|
|
1.349 |
1 |
4 |
|
|
1.349 |
2 |
5 |
|
|
1.349 |
2 |
6 |
C2H4N2S2 |
Ethanedithioamide |
1.318 |
1 |
5 |
|
|
1.318 |
2 |
6 |
C5H6N+ |
Pyridinium |
1.357 |
1 |
2 |
|
|
1.357 |
1 |
3 |
C5H7N |
Cyclobutanecarbonitrile |
1.158 |
1 |
2 |
CH3CH(NH2)COOH |
Alanine |
1.491 |
1 |
3 |
NH2CH2CH2COOH |
β–alanine |
1.502 |
1 |
2 |
CH3NHCH2COOH |
Sarcosine |
1.488 |
1 |
2 |
|
|
1.485 |
1 |
3 |
C4H7NO |
2-Pyrrolidinone |
1.374 |
1 |
2 |
|
|
1.473 |
1 |
5 |
C4H7NO |
Ethoxyacetonitrile |
1.155 |
5 |
6 |
NH(CH3)CONH(CH3) |
Urea, N,N'-dimethyl- |
1.378 |
1 |
3 |
|
|
1.378 |
1 |
4 |
|
|
1.467 |
3 |
5 |
|
|
1.467 |
4 |
6 |
C5H11N |
Piperidine |
1.487 |
6 |
8 |
|
|
1.487 |
7 |
8 |
CH(CN)3 |
tricyanomethane |
1.154 |
3 |
6 |
|
|
1.154 |
4 |
7 |
|
|
1.154 |
5 |
8 |
HN=C=C(CN)2 |
Dicyanoketenimine |
1.192 |
2 |
3 |
|
|
1.158 |
4 |
6 |
|
|
1.158 |
5 |
7 |
HO2CCHNH2CH2OH |
Serine |
1.474 |
4 |
7 |
C6H13N |
cyclohexanamine |
1.485 |
4 |
7 |
C6H13N |
2-Methylpiperidine |
1.487 |
4 |
5 |
|
|
1.486 |
5 |
6 |
C6H15N |
triethylamine |
1.487 |
1 |
2 |
|
|
1.487 |
1 |
3 |
|
|
1.487 |
1 |
4 |
C6H5CN |
phenyl cyanide |
1.157 |
1 |
2 |
C6H5NO |
nitrosobenzene |
1.464 |
1 |
7 |
C8H6 |
benzocyclobutadiene |
1.348 |
4 |
8 |
|
|
1.546 |
5 |
8 |
|
|
1.447 |
7 |
8 |
C5H9NO2 |
Proline |
1.470 |
1 |
5 |
|
|
1.483 |
4 |
5 |
C6H12N2 |
Triethylenediamine |
1.492 |
1 |
3 |
|
|
1.492 |
1 |
4 |
|
|
1.492 |
1 |
5 |
|
|
1.492 |
2 |
6 |
|
|
1.492 |
2 |
7 |
|
|
1.492 |
2 |
8 |
C(CN)4 |
tetracyanomethane |
1.152 |
2 |
6 |
|
|
1.152 |
3 |
7 |
|
|
1.152 |
4 |
8 |
|
|
1.152 |
5 |
9 |
C3Cl3N3 |
1,3,5-Triazine, 2,4,6-trichloro- |
1.332 |
1 |
5 |
|
|
1.332 |
1 |
6 |
|
|
1.332 |
2 |
4 |
|
|
1.332 |
2 |
6 |
|
|
1.332 |
3 |
4 |
|
|
1.332 |
3 |
5 |
C3H3N3O3 |
cyanuric acid |
1.390 |
1 |
4 |
|
|
1.390 |
1 |
6 |
|
|
1.390 |
2 |
4 |
|
|
1.390 |
2 |
5 |
|
|
1.390 |
3 |
5 |
|
|
1.390 |
3 |
6 |
C5H4N4 |
purine |
1.370 |
4 |
9 |
|
|
1.399 |
5 |
7 |
|
|
1.331 |
2 |
3 |
|
|
1.396 |
8 |
9 |
|
|
1.340 |
3 |
4 |
|
|
1.362 |
1 |
2 |
|
|
1.330 |
1 |
6 |
|
|
1.311 |
7 |
8 |
C8H7N |
Indole |
1.397 |
1 |
2 |
|
|
1.385 |
1 |
8 |
C6N4 |
Tetracyanoethylene |
1.153 |
3 |
7 |
|
|
1.153 |
4 |
8 |
|
|
1.153 |
5 |
9 |
|
|
1.153 |
6 |
10 |
C12H10N2 |
azobenzene |
1.438 |
1 |
3 |
|
|
1.438 |
2 |
4 |