Species |
Name |
Bond Length (Å) |
Atom1 index |
Atom2 index |
CN- |
cyanide anion |
1.191 |
1 |
2 |
CN |
Cyano radical |
1.181 |
1 |
2 |
CN+ |
Cyano cation |
1.181 |
1 |
2 |
HCN |
Hydrogen cyanide |
1.164 |
1 |
3 |
HCN+ |
hydrogen cyanide cation |
1.225 |
1 |
3 |
HNC |
hydrogen isocyanide |
1.181 |
1 |
2 |
HNC+ |
hydrogen isocyanide cation |
1.150 |
1 |
2 |
H2CN |
Dihydrogen cyanide radical |
1.259 |
1 |
2 |
H2CN+ |
hydrocyanonium cation |
1.219 |
1 |
2 |
CNH2 |
Aminomethylidyne radical |
1.309 |
1 |
2 |
CNH2+ |
N-protonated hydrogen isocyanide |
1.259 |
1 |
2 |
HCNH |
methyleneazane |
1.250 |
1 |
2 |
HCNH+ |
N-protonated HCN |
1.146 |
1 |
2 |
CH2NH |
Methanimine |
1.278 |
1 |
2 |
CH2NH+ |
Methanimine cation |
1.245 |
1 |
2 |
CHNH2 |
aminomethylene |
1.324 |
1 |
2 |
CH2NH2+ |
methyleneamine cation |
1.284 |
1 |
2 |
CH3NH2 |
methyl amine |
1.466 |
1 |
2 |
CH3NH2+ |
methyl amine cation |
1.439 |
1 |
2 |
CH3NH3 |
methyl ammonium radical |
1.511 |
1 |
2 |
CH3NH3+ |
protonated methylamine |
1.514 |
1 |
2 |
NCN |
Cyanoimidogen |
1.243 |
1 |
2 |
|
|
1.243 |
1 |
3 |
LiCN |
lithium cyanide |
1.191 |
2 |
3 |
CNN |
Diazocarbene |
1.235 |
1 |
2 |
CN2 |
3H-Diazirin-3-ylidene |
1.396 |
1 |
2 |
|
|
1.396 |
1 |
3 |
NaCN |
Sodium Cyanide |
1.191 |
1 |
2 |
AlCN |
Aluminum monocyanide |
1.176 |
2 |
3 |
AlNC |
Aluminum isocyanide |
1.194 |
2 |
3 |
KCN |
Potassium cyanide |
1.189 |
2 |
3 |
ZnCN |
Zinc monocyanide |
1.176 |
2 |
3 |
ZnNC |
Zinc isocyanide |
1.190 |
2 |
3 |
NCO- |
cyanate |
1.198 |
1 |
2 |
NCO |
isocyanato radical |
1.236 |
1 |
2 |
CNO- |
fulminate |
1.196 |
1 |
2 |
SCN- |
thiocyanide anion |
1.183 |
1 |
3 |
SCN |
thiocyanato radical |
1.187 |
1 |
3 |
FCN |
Cyanogen fluoride |
1.165 |
1 |
3 |
CNF |
iso cyanogen fluoride |
1.191 |
1 |
2 |
ClCN |
chlorocyanogen |
1.167 |
2 |
3 |
BrCN |
Cyanogen bromide |
1.170 |
1 |
2 |
HCCN |
cyanomethylene |
1.202 |
2 |
3 |
HNCO |
Isocyanic acid |
1.223 |
2 |
3 |
HOCN |
cyanic acid |
1.170 |
1 |
2 |
HCNO |
fulminic acid |
1.167 |
2 |
3 |
HSCN |
thiocyanic acid |
1.171 |
2 |
3 |
HNCS |
Isothiocyanic acid |
1.211 |
1 |
2 |
HNCNH |
diiminomethane |
1.235 |
1 |
2 |
|
|
1.235 |
1 |
3 |
CH2N2 |
diazirine |
1.478 |
1 |
2 |
|
|
1.478 |
1 |
3 |
CH2NN |
diazomethane |
1.299 |
1 |
2 |
NH2CN |
cyanamide |
1.171 |
1 |
2 |
|
|
1.361 |
1 |
3 |
CH3CN- |
acetonitrile anion |
1.241 |
2 |
3 |
CH3CN |
Acetonitrile |
1.165 |
2 |
3 |
CHNCH2 |
2H-Azirine |
1.266 |
1 |
2 |
|
|
1.567 |
1 |
3 |
HCNCH2+ |
2H-Azirine cation |
1.219 |
1 |
2 |
|
|
1.480 |
1 |
3 |
CHNHCH |
1H-Azirine |
1.521 |
1 |
2 |
|
|
1.521 |
1 |
3 |
CH3NC |
methyl isocyanide |
1.429 |
1 |
2 |
|
|
1.180 |
2 |
3 |
NCNH3+ |
Cyanamide, protonated |
1.166 |
1 |
2 |
|
|
1.419 |
1 |
3 |
HNCNH2+ |
diiminomethane, protonated |
1.169 |
1 |
2 |
|
|
1.292 |
1 |
3 |
NH3CN+ |
cyanamide, amine protonated |
1.419 |
1 |
2 |
|
|
1.166 |
1 |
3 |
H2CCNH |
Ethenimine |
1.240 |
2 |
3 |
HCCNH2 |
Ethynamine |
1.374 |
2 |
3 |
NH2CNH+ |
cyanamide, cn protonated |
1.159 |
1 |
2 |
|
|
1.297 |
1 |
3 |
H2CNCH |
methyleneaminomethylene |
1.283 |
1 |
2 |
|
|
1.237 |
2 |
3 |
CHONH2 |
formamide |
1.366 |
1 |
3 |
CH2NOH |
formaldoxime |
1.281 |
1 |
2 |
CH3NO |
nitrosomethane |
1.491 |
1 |
2 |
CNOH3 |
1,2-oxaziridine |
1.440 |
1 |
2 |
HOCHNH |
hydroxymethylimine |
1.272 |
1 |
3 |
CHSNH2 |
thioformamide |
1.346 |
1 |
3 |
NHCHSH |
Methanimidothioic acid |
1.277 |
1 |
2 |
NHCHNH2 |
aminomethanimine |
1.387 |
1 |
2 |
|
|
1.281 |
1 |
3 |
CH3CHN |
methylmethaniminyl radical |
1.262 |
1 |
3 |
CH2CHNH |
vinylazine |
1.322 |
1 |
3 |
H2CONH2+ |
protonated formamide |
1.302 |
1 |
3 |
NH2CHOH+ |
Formamide, O-protonated |
1.302 |
1 |
3 |
C2H5N |
Aziridine |
1.475 |
1 |
3 |
|
|
1.475 |
1 |
4 |
CH2CHNH2 |
aminoethene |
1.409 |
2 |
3 |
CH2NCH3 |
N-methylmethanimine |
1.460 |
1 |
2 |
|
|
1.276 |
2 |
3 |
CH3CHNH |
ethanimine |
1.281 |
2 |
3 |
NH2CH2OH |
aminomethanol |
1.446 |
1 |
2 |
NH2CH2NH2 |
diaminomethane |
1.464 |
1 |
2 |
|
|
1.464 |
1 |
3 |
C2H5NH+ |
Protonated Aziridine |
1.022 |
1 |
2 |
|
|
1.022 |
1 |
3 |
C2H6N+ |
aziridine, protonated |
1.500 |
1 |
2 |
|
|
1.500 |
1 |
3 |
CH3CH2NH2 |
Ethylamine |
1.469 |
1 |
2 |
CH3NHCH3 |
Dimethylamine |
1.457 |
1 |
3 |
|
|
1.457 |
1 |
4 |
(CH3)2NH2+ |
dimethylammonium cation |
1.506 |
1 |
2 |
|
|
1.506 |
1 |
3 |
CH3CH2NH3+ |
ethylamine, protonated |
1.525 |
1 |
2 |
C2N2 |
Cyanogen |
1.169 |
1 |
3 |
|
|
1.169 |
2 |
4 |
HCCCN |
Cyanoacetylene |
1.167 |
1 |
2 |
HNCCNH |
Ethenediimine |
1.257 |
1 |
3 |
|
|
1.257 |
2 |
4 |
H2CNCN |
cyanamide, methylene |
1.286 |
1 |
2 |
|
|
1.172 |
3 |
4 |
|
|
1.367 |
2 |
3 |
C3H3N |
acrylonitrile |
1.167 |
1 |
2 |
C3H3N+ |
acrylonitrile cation |
1.190 |
1 |
2 |
CH3N3 |
methyl azide |
1.476 |
1 |
2 |
CH3NO2 |
Methane, nitro- |
1.498 |
1 |
2 |
HOCH2CN |
cyanomethanol |
1.168 |
2 |
7 |
NH2COOH |
Carbamic acid |
1.366 |
1 |
3 |
CH3NCO |
methylisocyante |
1.448 |
1 |
2 |
|
|
1.210 |
2 |
3 |
NH2CH2CN |
Aminoacetonitrile |
1.169 |
3 |
4 |
|
|
1.461 |
1 |
2 |
NH2CCNH2 |
Diaminoacetylene |
1.369 |
1 |
3 |
|
|
1.369 |
2 |
4 |
CH3NHN2+ |
methyl azide, protonated |
1.494 |
1 |
2 |
NH2CONH2 |
Urea |
1.390 |
1 |
3 |
|
|
1.390 |
1 |
4 |
NH3COOH+ |
protonated Carbamic acid |
1.529 |
1 |
3 |
NH2COOH2+ |
Carbamic acid, O-protonated |
1.312 |
1 |
3 |
NH2CSNH2 |
Thiourea |
1.372 |
1 |
3 |
|
|
1.372 |
1 |
4 |
C2H5CN |
ethyl cyanide |
1.168 |
3 |
4 |
CH5N3 |
Guanidine |
1.283 |
1 |
2 |
|
|
1.405 |
1 |
3 |
|
|
1.401 |
1 |
4 |
CH3CONH2 |
Acetamide |
1.375 |
2 |
3 |
CH3CHNOH |
Acetaldoxime |
1.280 |
2 |
3 |
HCONHCH3 |
N-methylformamide |
1.362 |
1 |
3 |
|
|
1.455 |
3 |
4 |
CH5N2O+ |
urea, N-protonated |
1.571 |
1 |
3 |
|
|
1.336 |
1 |
4 |
CH3C(OH)=NH |
Ethaninidic acid |
1.276 |
1 |
3 |
H2NCOHNH2+ |
urea, protonated |
1.328 |
1 |
3 |
|
|
1.321 |
1 |
4 |
CH3CSNH2 |
Ethanethioamide |
1.350 |
1 |
4 |
H2NCHCHNH2 |
diaminoethylene |
1.424 |
1 |
3 |
|
|
1.424 |
2 |
4 |
CH3NNCH3 |
(Z)-1,2-Dimethyldiazene |
1.485 |
1 |
3 |
|
|
1.485 |
2 |
4 |
CH6N3+ |
guanidinium |
1.336 |
1 |
2 |
|
|
1.336 |
1 |
3 |
|
|
1.336 |
1 |
4 |
CH3NNCH3 |
(E)-1,2-Dimethyldiazene |
1.471 |
1 |
3 |
|
|
1.471 |
2 |
4 |
C3H7N |
Cyclopropylamine |
1.442 |
1 |
3 |
CH7N3 |
triaminomethane |
1.462 |
1 |
3 |
|
|
1.462 |
1 |
4 |
|
|
1.462 |
1 |
5 |
HOCH2CH2NH2 |
monoethanolamine |
1.474 |
1 |
2 |
C2H8N2 |
Ethylenediamine |
1.467 |
1 |
3 |
|
|
1.467 |
2 |
4 |
CH3NHNHCH3 |
dimethyl hydrazine |
1.466 |
1 |
3 |
|
|
1.466 |
2 |
4 |
CH3CH(NH2)CH3 |
2-Propanamine |
1.469 |
1 |
2 |
N(CH3)3 |
Trimethylamine |
1.455 |
1 |
2 |
|
|
1.455 |
1 |
3 |
|
|
1.455 |
1 |
4 |
NH2CH2CH2CH3 |
1-Propanamine |
1.467 |
3 |
4 |
C3H7NH3+ |
n-propylamine, protonated |
1.524 |
3 |
4 |
(CH3)3NH+ |
protonated trimethyl amine |
1.028 |
1 |
2 |
|
|
1.503 |
1 |
3 |
|
|
1.503 |
1 |
4 |
C3H2N2 |
Malononitrile |
1.167 |
2 |
6 |
|
|
1.167 |
3 |
7 |
CH2N4 |
1H-Tetrazole |
1.351 |
1 |
2 |
|
|
1.315 |
1 |
5 |
C2H2N2O |
Furazan |
1.306 |
2 |
4 |
|
|
1.306 |
3 |
5 |
C3H3N2- |
imidizolyl anion |
1.351 |
1 |
2 |
|
|
1.351 |
1 |
3 |
|
|
1.373 |
2 |
4 |
|
|
1.373 |
3 |
5 |
C3H3N2 |
imidazolyl radical |
1.379 |
1 |
2 |
|
|
1.379 |
1 |
3 |
|
|
1.322 |
2 |
4 |
|
|
1.322 |
3 |
5 |
C3H3NO |
Isoxazole |
1.313 |
2 |
4 |
C3H3NO |
Oxazole |
1.295 |
2 |
3 |
|
|
1.397 |
3 |
4 |
C3H3NS |
Thiazole |
1.303 |
2 |
4 |
|
|
1.388 |
4 |
5 |
C3H4N2 |
1H-Pyrazole |
1.359 |
2 |
9 |
|
|
1.333 |
6 |
7 |
C3H4N2 |
1H-Imidazole |
1.315 |
2 |
4 |
|
|
1.386 |
4 |
5 |
|
|
1.366 |
1 |
2 |
|
|
1.383 |
1 |
3 |
C3H4N2 |
4H-Imidazole |
1.287 |
2 |
3 |
|
|
1.464 |
3 |
4 |
|
|
1.439 |
1 |
2 |
|
|
1.292 |
1 |
5 |
C3H4N2 |
2H-Imidazole |
1.362 |
1 |
2 |
|
|
1.362 |
1 |
3 |
|
|
1.260 |
2 |
4 |
|
|
1.260 |
3 |
5 |
C4H4N- |
pyrrolide anion |
1.367 |
1 |
2 |
|
|
1.367 |
1 |
3 |
C4H4N |
pyrrolide radical |
1.350 |
1 |
2 |
|
|
1.350 |
1 |
3 |
C4H5N |
Pyrrole |
1.377 |
1 |
3 |
|
|
1.377 |
1 |
4 |
H2NCH2COOH |
Glycine |
1.455 |
4 |
5 |
CH3OCH2CN |
Methoxyacetonitrile |
1.168 |
4 |
5 |
C4H6N+ |
pyrrole, protonated |
1.487 |
1 |
2 |
|
|
1.487 |
1 |
3 |
C4H6N+ |
pyrrole, beta-protonated |
1.301 |
1 |
2 |
|
|
1.439 |
1 |
3 |
C4H6N+ |
pyrrole, alpha-protonated |
1.467 |
1 |
2 |
|
|
1.307 |
1 |
3 |
CH3CH(CH3)CN |
Propanenitrile, 2-methyl- |
1.168 |
1 |
2 |
CH3CH2CH2CN |
Butanenitrile |
1.168 |
1 |
2 |
C3H7NO |
dimethylformamide |
1.364 |
1 |
3 |
|
|
1.453 |
3 |
4 |
|
|
1.450 |
3 |
5 |
C4H9N |
Pyrrolidine |
1.468 |
1 |
3 |
|
|
1.468 |
1 |
4 |
C(NH2)H2CH2CH2CH3 |
1-Butanamine |
1.469 |
1 |
2 |
NH(C2H5)2 |
diethylamine |
1.463 |
1 |
2 |
|
|
1.463 |
1 |
3 |
NC4H12+ |
tetramethyl ammonium cation |
1.504 |
1 |
2 |
|
|
1.504 |
1 |
3 |
|
|
1.504 |
1 |
4 |
|
|
1.504 |
1 |
5 |
C2H2N4 |
sym-tetrazine |
1.342 |
1 |
3 |
|
|
1.342 |
2 |
5 |
|
|
1.342 |
2 |
6 |
C4H2N2 |
Fumaronitrile |
1.169 |
3 |
5 |
|
|
1.169 |
4 |
6 |
C2H3NO3 |
Oxamic acid |
1.343 |
2 |
6 |
C4H4N2 |
Pyrazine |
1.341 |
1 |
3 |
|
|
1.341 |
1 |
4 |
|
|
1.341 |
2 |
5 |
|
|
1.341 |
2 |
6 |
C2H4N2O2 |
Oxalamide |
1.347 |
1 |
5 |
|
|
1.347 |
2 |
6 |
C2H4N2S2 |
Ethanedithioamide |
1.333 |
1 |
5 |
|
|
1.333 |
2 |
6 |
C5H6N+ |
Pyridinium |
1.353 |
1 |
2 |
|
|
1.353 |
1 |
3 |
C2H6N2O2 |
(E)-Azodioxymethane |
1.471 |
1 |
5 |
|
|
1.471 |
2 |
6 |
C5H7N |
Cyclobutanecarbonitrile |
1.169 |
1 |
2 |
CH3CH(NH2)COOH |
Alanine |
1.475 |
1 |
3 |
NH2CH2CH2COOH |
β–alanine |
1.478 |
1 |
2 |
CH3NHCH2COOH |
Sarcosine |
1.467 |
1 |
2 |
|
|
1.466 |
1 |
3 |
C4H7NO |
2-Pyrrolidinone |
1.374 |
1 |
2 |
|
|
1.457 |
1 |
5 |
C4H7NO |
Ethoxyacetonitrile |
1.167 |
5 |
6 |
NH(CH3)CONH(CH3) |
Urea, N,N'-dimethyl- |
1.389 |
1 |
3 |
|
|
1.389 |
1 |
4 |
|
|
1.459 |
3 |
5 |
|
|
1.459 |
4 |
6 |
C5H11N |
Piperidine |
1.469 |
6 |
8 |
|
|
1.469 |
7 |
8 |
CH(CN)3 |
tricyanomethane |
1.167 |
3 |
6 |
|
|
1.167 |
4 |
7 |
|
|
1.167 |
5 |
8 |
HN=C=C(CN)2 |
Dicyanoketenimine |
1.217 |
2 |
3 |
|
|
1.170 |
4 |
6 |
|
|
1.170 |
5 |
7 |
C6H5NH2 |
aniline |
1.411 |
1 |
7 |
HO2CCHNH2CH2OH |
Serine |
1.461 |
4 |
7 |
C6H13N |
cyclohexanamine |
1.471 |
4 |
7 |
C6H15N |
triethylamine |
1.470 |
1 |
2 |
|
|
1.470 |
1 |
3 |
|
|
1.470 |
1 |
4 |
C6H5CN |
phenyl cyanide |
1.169 |
1 |
2 |
C6H5NO |
nitrosobenzene |
1.457 |
1 |
7 |
C8H6 |
benzocyclobutadiene |
1.357 |
4 |
8 |
|
|
1.520 |
5 |
8 |
|
|
1.441 |
7 |
8 |
C5H9NO2 |
Proline |
1.458 |
1 |
5 |
|
|
1.465 |
4 |
5 |
C6H12N2 |
Triethylenediamine |
1.473 |
1 |
3 |
|
|
1.473 |
1 |
4 |
|
|
1.473 |
1 |
5 |
|
|
1.473 |
2 |
6 |
|
|
1.473 |
2 |
7 |
|
|
1.473 |
2 |
8 |
C(CN)4 |
tetracyanomethane |
1.167 |
2 |
6 |
|
|
1.167 |
3 |
7 |
|
|
1.167 |
4 |
8 |
|
|
1.167 |
5 |
9 |
C3Cl3N3 |
1,3,5-Triazine, 2,4,6-trichloro- |
1.334 |
1 |
5 |
|
|
1.334 |
1 |
6 |
|
|
1.334 |
2 |
4 |
|
|
1.334 |
2 |
6 |
|
|
1.334 |
3 |
4 |
|
|
1.334 |
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 |
1.330 |
2 |
3 |
|
|
1.364 |
4 |
9 |
|
|
1.390 |
5 |
7 |
|
|
1.387 |
8 |
9 |
|
|
1.307 |
7 |
8 |
|
|
1.337 |
3 |
4 |
|
|
1.358 |
1 |
2 |
|
|
1.329 |
1 |
6 |
C8H7N |
Indole |
1.385 |
1 |
2 |
|
|
1.381 |
1 |
8 |
C6N4 |
Tetracyanoethylene |
1.166 |
3 |
7 |
|
|
1.166 |
4 |
8 |
|
|
1.166 |
5 |
9 |
|
|
1.166 |
6 |
10 |
C12H10N2 |
azobenzene |
1.435 |
1 |
3 |
|
|
1.435 |
2 |
4 |