Species |
Name |
Bond Length (Å) |
Atom1 index |
Atom2 index |
CN- |
cyanide anion |
1.174 |
1 |
2 |
CN |
Cyano radical |
1.166 |
1 |
2 |
CN+ |
Cyano cation |
1.173 |
1 |
2 |
HCN- |
Hydrogen cyanide anion |
1.210 |
1 |
3 |
HCN |
Hydrogen cyanide |
1.151 |
1 |
3 |
HCN+ |
hydrogen cyanide cation |
1.214 |
1 |
3 |
HNC |
hydrogen isocyanide |
1.168 |
1 |
2 |
H2CN+ |
hydrocyanonium cation |
1.188 |
1 |
2 |
CNH2+ |
N-protonated hydrogen isocyanide |
1.236 |
1 |
2 |
CH2NH |
Methanimine |
1.261 |
1 |
2 |
CH2NH2+ |
methyleneamine cation |
1.269 |
1 |
2 |
CH3NH2 |
methyl amine |
1.441 |
1 |
2 |
CH3NH2+ |
methyl amine cation |
1.376 |
1 |
2 |
CH3NH3 |
methyl ammonium radical |
1.477 |
1 |
2 |
CH3NH3+ |
protonated methylamine |
1.484 |
1 |
2 |
NaCN |
Sodium Cyanide |
1.164 |
1 |
2 |
KCN |
Potassium cyanide |
1.173 |
2 |
3 |
NCO- |
cyanate |
1.192 |
1 |
2 |
NCO |
isocyanato radical |
1.220 |
1 |
2 |
CNO- |
fulminate |
1.188 |
1 |
2 |
SCN |
thiocyanato radical |
1.183 |
1 |
3 |
FCN |
Cyanogen fluoride |
1.158 |
1 |
3 |
ClCN |
chlorocyanogen |
1.160 |
2 |
3 |
BrCN |
Cyanogen bromide |
1.160 |
1 |
2 |
HNCO |
Isocyanic acid |
1.204 |
2 |
3 |
HOCN |
cyanic acid |
1.157 |
1 |
2 |
HCNO |
fulminic acid |
1.160 |
2 |
3 |
HNCNH |
diiminomethane |
1.216 |
1 |
2 |
|
|
1.216 |
1 |
3 |
CH2N2 |
diazirine |
1.469 |
1 |
2 |
|
|
1.469 |
1 |
3 |
CH2NN |
diazomethane |
1.282 |
1 |
2 |
NH2CN |
cyanamide |
1.163 |
1 |
2 |
|
|
1.319 |
1 |
3 |
CH3CN- |
acetonitrile anion |
1.208 |
2 |
3 |
CH3CN |
Acetonitrile |
1.156 |
2 |
3 |
CH3CN+ |
Acetonitrile cation |
1.199 |
2 |
3 |
CHNCH2 |
2H-Azirine |
1.252 |
1 |
2 |
|
|
1.552 |
1 |
3 |
CHNHCH |
1H-Azirine |
1.500 |
1 |
2 |
|
|
1.500 |
1 |
3 |
CH3NC |
methyl isocyanide |
1.395 |
1 |
2 |
|
|
1.170 |
2 |
3 |
CHONH2 |
formamide |
1.347 |
1 |
3 |
CH2NOH |
formaldoxime |
1.265 |
1 |
2 |
NHCHNH2 |
aminomethanimine |
1.350 |
1 |
2 |
|
|
1.272 |
1 |
3 |
C2H5N |
Aziridine |
1.451 |
1 |
3 |
|
|
1.451 |
1 |
4 |
CH2CHNH2 |
aminoethene |
1.366 |
2 |
3 |
CH2NCH3 |
N-methylmethanimine |
1.424 |
1 |
2 |
|
|
1.258 |
2 |
3 |
CH3CHNH |
ethanimine |
1.266 |
2 |
3 |
CH3CH2NH2 |
Ethylamine |
1.443 |
1 |
2 |
CH3NHCH3 |
Dimethylamine |
1.432 |
1 |
3 |
|
|
1.432 |
1 |
4 |
C2N2 |
Cyanogen |
1.160 |
1 |
3 |
|
|
1.160 |
2 |
4 |
C2N2+ |
Cyanogen cation |
1.192 |
1 |
3 |
|
|
1.192 |
2 |
4 |
HCCCN |
Cyanoacetylene |
1.158 |
1 |
2 |
HCCCN+ |
Cyanoacetylene cation |
1.174 |
1 |
2 |
C3H3N |
acrylonitrile |
1.159 |
1 |
2 |
C3H3N+ |
acrylonitrile cation |
1.171 |
1 |
2 |
CH3NO2 |
Methane, nitro- |
1.478 |
1 |
2 |
NH2CONH2 |
Urea |
1.370 |
1 |
3 |
|
|
1.370 |
1 |
4 |
NH2CONH2+ |
Urea cation |
1.334 |
1 |
3 |
|
|
1.334 |
1 |
4 |
NH2CSNH2 |
Thiourea |
1.351 |
1 |
3 |
|
|
1.351 |
1 |
4 |
C2H5CN |
ethyl cyanide |
1.156 |
3 |
4 |
CH5N3 |
Guanidine |
1.276 |
1 |
2 |
|
|
1.379 |
1 |
3 |
|
|
1.375 |
1 |
4 |
CH3CONH2 |
Acetamide |
1.354 |
2 |
3 |
CH3CHNOH |
Acetaldoxime |
1.272 |
2 |
3 |
HCONHCH3 |
N-methylformamide |
1.344 |
1 |
3 |
|
|
1.437 |
3 |
4 |
C3H7N |
Cyclopropylamine |
1.421 |
1 |
3 |
HOCH2CH2NH2 |
monoethanolamine |
1.449 |
1 |
2 |
C2H8N2 |
Ethylenediamine |
1.440 |
1 |
3 |
|
|
1.440 |
2 |
4 |
CH3NHNHCH3 |
dimethyl hydrazine |
1.437 |
1 |
3 |
|
|
1.437 |
2 |
4 |
CH3CH(NH2)CH3 |
2-Propanamine |
1.447 |
1 |
2 |
N(CH3)3 |
Trimethylamine |
1.430 |
1 |
2 |
|
|
1.430 |
1 |
3 |
|
|
1.430 |
1 |
4 |
NH2CH2CH2CH3 |
1-Propanamine |
1.440 |
3 |
4 |
C3H2N2 |
Malononitrile |
1.154 |
2 |
6 |
|
|
1.154 |
3 |
7 |
CH2N4 |
1H-Tetrazole |
1.274 |
1 |
2 |
|
|
1.351 |
1 |
5 |
C3H3NO |
Isoxazole |
1.352 |
2 |
4 |
C3H3NO |
Oxazole |
1.378 |
2 |
3 |
|
|
1.087 |
3 |
4 |
C3H4N2 |
1H-Pyrazole |
1.309 |
6 |
7 |
|
|
1.321 |
2 |
9 |
C3H4N2 |
1H-Imidazole |
2.517 |
2 |
4 |
|
|
2.177 |
4 |
5 |
|
|
3.106 |
1 |
2 |
|
|
2.194 |
1 |
3 |
C3H4N2 |
4H-Imidazole |
1.282 |
2 |
3 |
|
|
1.433 |
3 |
4 |
|
|
1.286 |
1 |
5 |
|
|
1.406 |
1 |
2 |
C3H4N2 |
2H-Imidazole |
1.345 |
1 |
2 |
|
|
1.345 |
1 |
3 |
|
|
1.255 |
2 |
4 |
|
|
1.255 |
3 |
5 |
C4H5N |
Pyrrole |
1.374 |
1 |
3 |
|
|
1.374 |
1 |
4 |
C4H5N |
(E)-2-Butenenitrile |
1.161 |
9 |
10 |
C4H5N |
(Z)-2-Butenenitrile |
1.160 |
1 |
2 |
C4H5N |
Cyclopropanecarbonitrile |
1.157 |
7 |
8 |
H2NCH2COOH |
Glycine |
1.426 |
4 |
5 |
CH2CHCONH2 |
Acrylamide |
1.357 |
2 |
3 |
CH3OCH2CN |
Methoxyacetonitrile |
1.153 |
4 |
5 |
CH5N3S |
Hydrazinecarbothioamide |
1.376 |
4 |
7 |
|
|
1.380 |
2 |
4 |
C3H6N2 |
3-Aminopropionitrile |
1.428 |
3 |
6 |
|
|
1.157 |
10 |
11 |
C2H6N2O |
Urea, methyl- |
1.392 |
7 |
10 |
|
|
1.473 |
1 |
6 |
|
|
1.395 |
6 |
7 |
CH3CH(CH3)CN |
Propanenitrile, 2-methyl- |
1.157 |
1 |
2 |
CH3CH2CH2CN |
Butanenitrile |
1.156 |
1 |
2 |
C3H7NO |
dimethylformamide |
1.351 |
1 |
3 |
|
|
1.429 |
3 |
4 |
|
|
1.425 |
3 |
5 |
C3H7NO |
Propanamide |
1.353 |
3 |
5 |
C4H9N |
Pyrrolidine |
1.447 |
1 |
3 |
|
|
1.447 |
1 |
4 |
C4H9N |
Cyclobutylamine |
1.458 |
1 |
10 |
C3H10N2 |
1,2-Diaminopropane |
1.461 |
4 |
7 |
|
|
1.459 |
1 |
14 |
C(CH3)3NH2 |
2-Propanamine, 2-methyl- |
1.454 |
1 |
2 |
C(NH2)H2C(CH3)HCH3 |
1-Propanamine, 2-methyl- |
1.463 |
1 |
4 |
C(NH2)H2CH2CH2CH3 |
1-Butanamine |
1.441 |
1 |
2 |
NH(C2H5)2 |
diethylamine |
1.435 |
1 |
2 |
|
|
1.435 |
1 |
3 |
CH3C(NH2)HCH2CH3 |
2-Butanamine |
1.460 |
1 |
8 |
NC4H12+ |
tetramethyl ammonium cation |
1.478 |
1 |
2 |
|
|
1.478 |
1 |
3 |
|
|
1.478 |
1 |
4 |
|
|
1.478 |
1 |
5 |
C4N2 |
2-Butynedinitrile |
1.165 |
3 |
5 |
|
|
1.165 |
4 |
6 |
CF3CN |
Acetonitrile, trifluoro- |
1.153 |
2 |
3 |
CF3CN+ |
Acetonitrile, trifluoro- cation |
1.214 |
2 |
3 |
C2H2N4 |
sym-tetrazine |
1.328 |
1 |
3 |
|
|
1.328 |
2 |
5 |
|
|
1.328 |
2 |
6 |
C4H2N2 |
Fumaronitrile |
3.468 |
3 |
5 |
|
|
3.468 |
4 |
6 |
C3H3N3 |
1,3,5-Triazine |
1.326 |
3 |
4 |
|
|
1.326 |
2 |
4 |
|
|
1.326 |
2 |
5 |
|
|
1.326 |
1 |
5 |
|
|
1.326 |
1 |
6 |
|
|
1.326 |
3 |
6 |
CH3N5 |
5-Aminotetrazole |
1.321 |
1 |
3 |
|
|
1.306 |
1 |
6 |
|
|
1.377 |
1 |
9 |
C2H3NO3 |
Oxamic acid |
1.343 |
2 |
6 |
C4H4N2 |
Succinonitrile |
1.153 |
4 |
5 |
|
|
1.153 |
3 |
6 |
C4H4N2 |
Pyridazine |
1.327 |
4 |
9 |
|
|
1.327 |
3 |
10 |
C4H4N2 |
1,3-Diazine |
1.328 |
2 |
5 |
|
|
1.323 |
3 |
5 |
|
|
1.328 |
2 |
6 |
|
|
1.323 |
4 |
6 |
C4H4N2 |
Pyrazine |
1.326 |
1 |
3 |
|
|
1.326 |
1 |
4 |
|
|
1.326 |
2 |
5 |
|
|
1.326 |
2 |
6 |
C2H4N4 |
1H-Tetrazole, 5-methyl- |
1.344 |
2 |
7 |
|
|
1.310 |
1 |
2 |
C2H4N4 |
1H-Tetrazole, 1-methyl- |
1.338 |
1 |
2 |
|
|
1.311 |
1 |
5 |
|
|
1.429 |
2 |
7 |
C2H4N4 |
2H-Tetrazole, 2-methyl- |
1.305 |
2 |
3 |
|
|
1.331 |
2 |
4 |
|
|
1.432 |
6 |
10 |
C2H4N2O2 |
Oxalamide |
1.332 |
1 |
5 |
|
|
1.332 |
2 |
6 |
C2H4N2S2 |
Ethanedithioamide |
1.319 |
1 |
5 |
|
|
1.319 |
2 |
6 |
C5H5N |
Pyridine |
1.324 |
1 |
3 |
|
|
1.324 |
1 |
4 |
C5H5N |
Bicyclo[1.1.0]butane-1-carbonitrile |
1.157 |
10 |
11 |
C4H5NO |
Isoxazole, 5-methyl- |
1.291 |
7 |
8 |
C4H5NO |
3-Methylisoxazole |
1.297 |
7 |
8 |
C4H5NS |
4-Methylthiazole |
1.292 |
3 |
9 |
|
|
1.333 |
2 |
9 |
C4H6N2 |
1H-Imidazole, 2-methyl- |
1.305 |
7 |
8 |
|
|
1.327 |
8 |
9 |
|
|
1.323 |
5 |
11 |
|
|
1.330 |
5 |
7 |
C2H6N2O2 |
Dimethylnitroamine |
1.461 |
10 |
12 |
|
|
1.463 |
6 |
12 |
C2H6N2O2 |
(E)-Azodioxymethane |
1.444 |
1 |
5 |
|
|
1.444 |
2 |
6 |
CH6N4S |
Carbonothioic dihydrazide |
1.348 |
1 |
3 |
|
|
1.364 |
1 |
5 |
C5H7N |
1H-Pyrrole, 1-methyl- |
1.327 |
11 |
13 |
|
|
1.326 |
9 |
13 |
|
|
1.409 |
1 |
13 |
C5H7N |
Cyclobutanecarbonitrile |
1.158 |
1 |
2 |
C5H7N |
(E)-3-Pentenenitrile |
1.151 |
10 |
11 |
C5H7N |
(Z)-2-Pentenenitrile |
1.159 |
1 |
2 |
C5H7N |
(E)-2-Pentenenitrile |
1.159 |
1 |
2 |
HCONH2CN2H4 |
formamide aminomethanimine dimer |
1.329 |
6 |
7 |
|
|
1.323 |
2 |
4 |
|
|
1.289 |
3 |
6 |
NH2COOC2H5 |
Urethane |
1.385 |
9 |
12 |
CH3CH(NH2)COOH |
Alanine |
1.453 |
1 |
3 |
C4H7NO |
Methacrylamide |
1.097 |
4 |
6 |
NH2CH2CH2COOH |
β–alanine |
1.458 |
1 |
2 |
CH3NHCH2COOH |
Sarcosine |
1.446 |
1 |
2 |
|
|
1.443 |
1 |
3 |
C4H7NO |
2-Pyrrolidinone |
1.361 |
1 |
2 |
|
|
1.440 |
1 |
5 |
C4H7NO |
Oxazole, 4,5-dihydro-2-methyl- |
1.451 |
3 |
4 |
|
|
1.265 |
4 |
6 |
C4H7NO |
Ethoxyacetonitrile |
1.155 |
5 |
6 |
NH(CH3)CONH(CH3) |
Urea, N,N'-dimethyl- |
1.366 |
1 |
3 |
|
|
1.366 |
1 |
4 |
|
|
1.428 |
3 |
5 |
|
|
1.428 |
4 |
6 |
N(CH3)2CONH2 |
Urea, N,N-dimethyl- |
1.366 |
3 |
4 |
|
|
1.370 |
3 |
6 |
|
|
1.430 |
4 |
10 |
|
|
1.429 |
4 |
14 |
NH2CONHC2H5 |
Urea, ethyl- |
1.472 |
5 |
8 |
|
|
1.384 |
10 |
13 |
|
|
1.384 |
8 |
13 |
C5H9N |
Pentanenitrile |
1.157 |
5 |
6 |
C5H9N |
Propanenitrile, 2,2-dimethyl- |
1.157 |
2 |
6 |
C5H9N |
1,2,3,6-Tetrahydropyridine |
1.472 |
13 |
15 |
|
|
1.477 |
10 |
15 |
C5H9N |
Butanenitrile, 2-methyl- |
1.157 |
1 |
2 |
C4H9NO |
Butanamide |
1.389 |
11 |
14 |
C4H9NO |
Propanamide, 2-methyl- |
1.355 |
10 |
13 |
C5H11N |
Piperidine |
1.440 |
6 |
8 |
|
|
1.440 |
7 |
8 |
C5H11N |
Cyclopentanamine |
1.455 |
1 |
2 |
C4H11NO |
Diethylhydroxylamine |
1.453 |
1 |
6 |
|
|
1.453 |
1 |
7 |
C4H12N2 |
2-Methyl-1,2-propanediamine |
1.459 |
1 |
7 |
|
|
1.465 |
4 |
10 |
C4H12N2 |
1,2-Butanediamine |
1.459 |
1 |
14 |
|
|
1.461 |
8 |
17 |
C5H5NO |
3-Pyridinol |
1.323 |
1 |
2 |
|
|
1.325 |
1 |
6 |
C5H5NO |
2-Pyridinol |
1.316 |
1 |
2 |
|
|
1.332 |
1 |
6 |
C5H5NO |
4-Pyridinol |
1.325 |
1 |
2 |
|
|
1.330 |
1 |
6 |
C5H5NO |
3(2H)-Pyridinone |
1.434 |
1 |
2 |
|
|
1.268 |
1 |
6 |
C5H5NO |
3(6H)-Pyridinone |
1.267 |
1 |
2 |
|
|
1.429 |
1 |
6 |
C5H5NO |
3(4H)-Pyridinone |
1.275 |
1 |
2 |
|
|
1.396 |
1 |
6 |
C5H5NO |
2(5H)-Pyridinone |
1.418 |
1 |
2 |
|
|
1.270 |
1 |
6 |
C5H5NO |
2(3H)-Pyridinone |
1.406 |
1 |
2 |
|
|
1.277 |
1 |
6 |
C5H5NO |
4(3H)-Pryidinone |
1.272 |
1 |
2 |
|
|
1.394 |
1 |
6 |
C5H5NO |
4(1H)-Pryidinone |
1.361 |
1 |
2 |
|
|
1.361 |
1 |
6 |
C5H5NO |
2(1H)-Pyridinone |
1.394 |
1 |
2 |
|
|
1.356 |
1 |
6 |
C6H5NH2 |
aniline |
1.384 |
1 |
7 |
C6H7N |
2-Methylpyridine |
1.331 |
1 |
2 |
|
|
1.325 |
1 |
6 |
HO2CCHNH2CH2OH |
Serine |
1.443 |
4 |
7 |
C6H13N |
2-Methylpiperidine |
1.447 |
4 |
5 |
|
|
1.446 |
5 |
6 |
C6H15N |
triethylamine |
1.442 |
1 |
2 |
|
|
1.442 |
1 |
3 |
|
|
1.442 |
1 |
4 |
C4H4N2O2 |
Uracil |
1.396 |
1 |
3 |
|
|
1.363 |
4 |
6 |
|
|
1.379 |
6 |
7 |
|
|
1.370 |
3 |
7 |
C6H5CN |
phenyl cyanide |
1.159 |
1 |
2 |
C5H9NO2 |
Proline |
1.447 |
4 |
5 |
|
|
1.439 |
1 |
5 |
C6H12N2 |
Triethylenediamine |
1.449 |
1 |
3 |
|
|
1.449 |
1 |
4 |
|
|
1.449 |
1 |
5 |
|
|
1.449 |
2 |
6 |
|
|
1.449 |
2 |
7 |
|
|
1.449 |
2 |
8 |
C3Cl3N3 |
1,3,5-Triazine, 2,4,6-trichloro- |
1.319 |
2 |
4 |
|
|
1.319 |
3 |
4 |
|
|
1.319 |
3 |
5 |
|
|
1.319 |
1 |
5 |
|
|
1.319 |
1 |
6 |
|
|
1.319 |
2 |
6 |
C3H3N3O3 |
cyanuric acid |
1.379 |
1 |
4 |
|
|
1.379 |
2 |
4 |
|
|
1.379 |
2 |
5 |
|
|
1.379 |
3 |
5 |
|
|
1.379 |
3 |
6 |
|
|
1.379 |
1 |
6 |
C5H4N4 |
purine |
1.377 |
8 |
9 |
|
|
1.354 |
4 |
9 |
|
|
1.320 |
2 |
3 |
|
|
1.371 |
5 |
7 |
|
|
1.303 |
7 |
8 |
|
|
1.322 |
3 |
4 |
|
|
1.318 |
1 |
6 |
|
|
1.345 |
1 |
2 |
C6H5NO2 |
Nitrobenzene |
1.462 |
1 |
7 |
C8H7N |
Indole |
1.371 |
1 |
2 |
|
|
1.368 |
1 |
8 |
C12H10N2 |
azobenzene |
1.396 |
1 |
3 |
|
|
1.396 |
2 |
4 |