return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Geometry > Calculated geometry > One type of bond

Compare Calculated Bonds for N-C

17 01 10 14 40

B97D3/3-21G

Histogram of Bond lengths (in Å) vs number of species


Values greater than 3.40 are in the 3.40 bin. Values less than 1.00 are in the 1.00 bin.

histogram chart 300 line line line line line line line line line line line line line line line line line line line line line line line line line line line line line line line line line line line line line line line
histogram chart 250 line line line line line line line histogram chart line line line line line line line line line line line line line line line line line line line line line line line line line line line line line line line
histogram chart 200 line line line line line line line histogram chart line line line line line line line line line line line line line line line line line line line line line line line line line line line line line line line
histogram chart 150 line line line line line line line histogram chart line line line line line line line line line line line line line line line line line line line line line line line line line line line line line line line
histogram chart 100 line line line line histogram chart line line histogram chart line line line line line line line line line line line line line line line line line line line line line line line line line line line line line line line
histogram chart 50 line line line line histogram chart line line histogram chart line line line line line line line line line line line line line line line line line line line line line line line line line line line line line line line
histogram chart 0 line histogram chart line line histogram chart line line histogram chart line line histogram chart line line line line line line line line histogram chart line line line line line histogram chart line line line line line line line line histogram chart line line line line
1.00 1.20 1.40 1.60 1.80 2.00 2.20 2.40 2.60 2.80 3.00 3.20 3.40
bond lengths (Å)

Summary: (Å)
Average bond length Standard deviation
1.364 0.169

  Species Name Bond Length (Å)
Lowest value (CH3)3NH+ protonated trimethyl amine 1.037
Highest value C3H4N2 1H-Imidazole 3.229

Calculated Bond lengths
Click on entry for all calculated results.
Species Name Bond Length (Å) Atom1 index Atom2 index
CN- cyanide anion 1.203 1 2
CN Cyano radical 1.192 1 2
CN+ Cyano cation 1.197 1 2
HCN- Hydrogen cyanide anion 1.242 1 3
HCN Hydrogen cyanide 1.171 1 3
HCN+ hydrogen cyanide cation 1.239 1 3
HNC hydrogen isocyanide 1.190 1 2
HNC+ hydrogen isocyanide cation 1.153 1 2
H2CN Dihydrogen cyanide radical 1.269 1 2
H2CN+ hydrocyanonium cation 1.220 1 2
CNH2 Aminomethylidyne radical 1.321 1 2
CNH2+ N-protonated hydrogen isocyanide 1.256 1 2
HCNH methyleneazane 1.252 1 2
HCNH+ N-protonated HCN 1.143 1 2
CH2NH Methanimine 1.287 1 2
CH2NH+ Methanimine cation 1.243 1 2
CHNH2 aminomethylene 1.337 1 2
CH2NH2+ methyleneamine cation 1.289 1 2
CH3NH2 methyl amine 1.489 1 2
CH3NH3+ protonated methylamine 1.558 1 2
NCN Cyanoimidogen 1.245 1 2
    1.245 1 3
LiCN lithium cyanide 1.198 2 3
CNN Diazocarbene 1.258 1 2
CN2 3H-Diazirin-3-ylidene 1.439 1 2
    1.439 1 3
NaCN Sodium Cyanide 1.190 1 2
AlCN Aluminum monocyanide 1.185 2 3
AlNC Aluminum isocyanide 1.205 2 3
KCN Potassium cyanide 1.200 2 3
CuCN Copper cyanide 1.181 2 3
ZnCN Zinc monocyanide 1.179 2 3
ZnNC Zinc isocyanide 1.198 2 3
NCO- cyanate 1.214 1 2
NCO isocyanato radical 1.241 1 2
CNO- fulminate 1.229 1 2
SCN- thiocyanide anion 1.198 1 3
SCN thiocyanato radical 1.188 1 3
FCN Cyanogen fluoride 1.171 1 3
CNF iso cyanogen fluoride 1.208 1 2
ClCN chlorocyanogen 1.171 2 3
BrCN Cyanogen bromide 1.178 1 2
ICN Cyanogen iodide 1.180 2 3
HCCN cyanomethylene 1.212 2 3
HNCO Isocyanic acid 1.223 2 3
HOCN cyanic acid 1.175 1 2
HCNO fulminic acid 1.180 2 3
HSCN thiocyanic acid 1.178 2 3
HNCS Isothiocyanic acid 1.198 1 2
HNCNH diiminomethane 1.232 1 2
    1.232 1 3
CH2N2 diazirine 1.564 1 2
    1.564 1 3
CH2NN diazomethane 1.305 1 2
NH2CN cyanamide 1.184 1 2
    1.335 1 3
CH3CN- acetonitrile anion 1.247 2 3
CH3CN Acetonitrile 1.174 2 3
CH3CN+ Acetonitrile cation 1.225 2 3
CHNCH2 2H-Azirine 1.284 1 2
    1.639 1 3
CHNHCH 1H-Azirine 1.619 1 2
    1.619 1 3
CH3NC methyl isocyanide 1.438 1 2
    1.187 2 3
NH3CN+ cyanamide, amine protonated 1.430 1 2
    1.173 1 3
H2CCNH Ethenimine 1.232 2 3
HCCNH2 Ethynamine 1.336 2 3
NH2CNH+ cyanamide, cn protonated 1.164 1 2
    1.291 1 3
H2CNCH methyleneaminomethylene 1.295 1 2
    1.231 2 3
CHONH2 formamide 1.375 1 3
HOCHNH hydroxymethylimine 1.278 1 3
CHSNH2 thioformamide 1.350 1 3
NHCHSH Methanimidothioic acid 1.274 1 2
NHCHNH2 aminomethanimine 1.415 1 2
    1.295 1 3
CH3CHN methylmethaniminyl radical 1.271 1 3
CH2CHNH vinylazine 1.339 1 3
H2CONH2+ protonated formamide 1.314 1 3
NH2CHOH+ Formamide, O-protonated 1.312 1 3
C2H5N Aziridine 1.497 1 3
    1.497 1 4
CH2CHNH2 aminoethene 1.410 2 3
CH2NCH3 N-methylmethanimine 1.463 1 2
    1.278 2 3
CH3CHNH ethanimine 1.291 2 3
NH2CH2OH aminomethanol 1.454 1 2
NH2CH2NH2 diaminomethane 1.495 1 2
    1.495 1 3
C2H6N+ aziridine, protonated 1.554 1 2
    1.554 1 3
CH3CH2NH2 Ethylamine 1.492 1 2
CH3NHCH3 Dimethylamine 1.476 1 3
    1.476 1 4
C2N2 Cyanogen 1.182 1 3
    1.182 2 4
C2N2+ Cyanogen cation 1.213 1 3
    1.213 2 4
HCCCN Cyanoacetylene 1.173 1 2
HCCCN+ Cyanoacetylene cation 1.205 1 2
HNCCNH Ethenediimine 1.257 1 3
    1.257 2 4
H2CNCN cyanamide, methylene 1.295 1 2
    1.185 3 4
    1.344 2 3
C3H3N acrylonitrile 1.172 1 2
C3H3N+ acrylonitrile cation 1.194 1 2
CH3NO2 Methane, nitro- 1.533 1 2
HOCH2CN cyanomethanol 1.174 2 7
NH2COOH Carbamic acid 1.371 1 3
CH3NCO methylisocyante 1.456 1 2
    1.208 2 3
C2H3NO Nitrosoethylene 1.463 2 3
NH2CH2CN Aminoacetonitrile 1.176 3 4
    1.487 1 2
NH2CCNH2 Diaminoacetylene 1.359 1 3
    1.359 2 4
NH2CONH2 Urea 1.404 1 3
    1.404 1 4
NH2CONH2+ Urea cation 1.340 1 3
    1.340 1 4
NH2CSNH2 Thiourea 1.389 1 3
    1.389 1 4
C2H5CN ethyl cyanide 1.174 3 4
CH5N3 Guanidine 1.292 1 2
    1.415 1 3
    1.409 1 4
CH3CONH2 Acetamide 1.383 2 3
CH3CHNOH Acetaldoxime 1.290 2 3
CH3C(OH)=NH Ethaninidic acid 1.281 1 3
CH3CSNH2 Ethanethioamide 1.354 1 4
H2NCHCHNH2 diaminoethylene 1.422 1 3
    1.422 2 4
CH3NNCH3 (Z)-1,2-Dimethyldiazene 1.513 1 3
    1.513 2 4
CH6N3+ guanidinium 1.346 1 2
    1.346 1 3
    1.346 1 4
CH3NNCH3 (E)-1,2-Dimethyldiazene 1.491 1 3
    1.491 2 4
C3H7N Cyclopropylamine 1.454 1 3
CH7N3 triaminomethane 1.486 1 3
    1.486 1 4
    1.486 1 5
HOCH2CH2NH2 monoethanolamine 1.496 1 2
C2H8N2 Ethylenediamine 1.485 1 3
    1.485 2 4
CH3NHNHCH3 dimethyl hydrazine 1.489 1 3
    1.489 2 4
CH3CH(NH2)CH3 2-Propanamine 1.489 1 2
N(CH3)3 Trimethylamine 1.475 1 2
    1.475 1 3
    1.475 1 4
NH2CH2CH2CH3 1-Propanamine 1.489 3 4
C3H7NH3+ n-propylamine, protonated 1.576 3 4
(CH3)3NH+ protonated trimethyl amine 1.037 1 2
    1.538 1 3
    1.538 1 4
C3H2N2 Malononitrile 1.168 2 6
    1.168 3 7
CH2N4 1H-Tetrazole 1.372 1 2
    1.336 1 5
C2H2N2O Furazan 1.330 2 4
    1.330 3 5
C3H3N2- imidizolyl anion 1.379 1 2
    1.379 1 3
    1.401 2 4
    1.401 3 5
C3H3N2 imidazolyl radical 1.402 1 2
    1.402 1 3
    1.342 2 4
    1.342 3 5
C3H3NO Isoxazole 1.338 2 4
C3H3NO Oxazole 1.317 2 3
    1.424 3 4
C3H3NS Thiazole 1.301 2 4
    1.409 4 5
C3H4N2 1H-Pyrazole 1.379 2 9
    1.362 6 7
C3H4N2 1H-Imidazole 2.571 2 4
    2.254 4 5
    3.229 1 2
    2.296 1 3
C3H4N2 4H-Imidazole 1.299 2 3
    1.496 3 4
    1.467 1 2
    1.307 1 5
C3H4N2 2H-Imidazole 1.398 1 2
    1.398 1 3
    1.254 2 4
    1.254 3 5
C4H4N- pyrrolide anion 1.385 1 2
    1.385 1 3
C4H4N pyrrolide radical 1.377 1 2
    1.377 1 3
C4H5N Pyrrole 1.396 1 3
    1.396 1 4
C4H5N (E)-2-Butenenitrile 1.178 9 10
C4H5N (Z)-2-Butenenitrile 1.178 1 2
C4H5N Cyclopropanecarbonitrile 1.176 7 8
C4H5N 3H-pyrrole 1.304 1 2
    1.460 1 5
C4H5N 2H-pyrrole 1.359 1 2
    1.383 1 5
H2NCH2COOH Glycine 1.460 4 5
CH2CHCONH2 Acrylamide 1.382 2 3
CH3OCH2CN Methoxyacetonitrile 1.169 4 5
CH5N3S Hydrazinecarbothioamide 1.353 4 7
    1.380 2 4
C3H6N2 3-Aminopropionitrile 1.472 3 6
    1.170 10 11
C4H6N+ pyrrole, beta-protonated 1.319 1 2
    1.454 1 3
C2H6N2O Urea, methyl- 1.471 1 6
    1.407 7 10
    1.396 6 7
CH3CH(CH3)CN Propanenitrile, 2-methyl- 1.175 1 2
CH3CH2CH2CN Butanenitrile 1.170 1 2
C3H7NO dimethylformamide 1.377 1 3
    1.469 3 4
    1.462 3 5
C3H7NO Propanamide 1.379 3 5
C4H9N Pyrrolidine 1.492 1 3
    1.492 1 4
C4H9N Cyclobutylamine 1.483 1 10
C3H10N2 1,2-Diaminopropane 1.493 1 14
    1.487 4 7
C(CH3)3NH2 2-Propanamine, 2-methyl- 1.501 1 2
C(NH2)H2C(CH3)HCH3 1-Propanamine, 2-methyl- 1.492 1 4
C(NH2)H2CH2CH2CH3 1-Butanamine 1.485 1 2
CH3C(NH2)HCH2CH3 2-Butanamine 1.494 1 8
NC4H12+ tetramethyl ammonium cation 1.529 1 2
    1.529 1 3
    1.529 1 4
    1.529 1 5
C4N2 2-Butynedinitrile 1.185 3 5
    1.185 4 6
CF3CN Acetonitrile, trifluoro- 1.196 2 3
CF3CN+ Acetonitrile, trifluoro- cation 1.211 2 3
C2H2N4 sym-tetrazine 1.374 1 3
    1.374 2 5
    1.374 2 6
C4H2N2 Fumaronitrile 1.172 3 5
    1.172 4 6
C3H3N3 1,3,5-Triazine 1.424 1 5
    1.424 1 6
    1.424 2 4
    1.424 2 5
    1.424 3 4
    1.424 3 6
CH3N5 5-Aminotetrazole 1.374 1 3
    1.349 1 6
    1.383 1 9
C2H3NO3 Oxamic acid 1.349 2 6
C4H4N2 Succinonitrile 1.174 3 6
    1.174 4 5
C4H4N2 Pyridazine 1.364 3 10
    1.364 4 9
C4H4N2 1,3-Diazine 1.358 2 5
    1.358 2 6
    1.361 3 5
    1.361 4 6
C4H4N2 Pyrazine 1.355 1 3
    1.355 1 4
    1.355 2 5
    1.355 2 6
C2H4N4 1H-Tetrazole, 5-methyl- 1.373 2 7
    1.348 1 2
C2H4N4 1H-Tetrazole, 1-methyl- 1.371 1 2
    1.337 1 5
    1.465 2 7
C2H4N4 2H-Tetrazole, 2-methyl- 1.362 2 3
    1.381 2 4
    1.466 6 10
C2H4N2O2 Oxalamide 1.357 1 5
    1.357 2 6
C2H4N2S2 Ethanedithioamide 1.339 1 5
    1.339 2 6
C5H5N Pyridine 1.358 1 3
    1.358 1 4
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile 1.178 10 11
C4H5NO Isoxazole, 5-methyl- 1.342 7 8
C4H5NO 3-Methylisoxazole 1.345 7 8
C4H5NS 4-Methylthiazole 1.407 2 9
    1.319 3 9
C4H6N2 1H-Imidazole, 2-methyl- 1.343 7 8
    1.405 8 9
    1.391 5 7
    1.404 5 11
C5H6N+ Pyridinium 1.365 1 2
    1.365 1 3
C2H6N2O2 Dimethylnitroamine 1.474 6 12
    1.474 10 12
C2H6N2O2 (E)-Azodioxymethane 1.482 1 5
    1.482 2 6
CH6N4S Carbonothioic dihydrazide 1.358 1 3
    1.377 1 5
C5H7N 1H-Pyrrole, 1-methyl- 1.468 1 13
    1.395 9 13
    1.395 11 13
C5H7N Cyclobutanecarbonitrile 1.175 1 2
C5H7N (E)-3-Pentenenitrile 1.174 10 11
C5H7N (Z)-2-Pentenenitrile 1.178 1 2
C5H7N (E)-2-Pentenenitrile 1.178 1 2
HCONH2CN2H4 formamide aminomethanimine dimer 1.364 6 7
    1.356 2 4
    1.300 3 6
NH2COOC2H5 Urethane 1.400 9 12
CH3CH(NH2)COOH Alanine 1.497 1 3
C4H7NO Methacrylamide 1.100 4 6
NH2CH2CH2COOH β–alanine 1.500 1 2
CH3NHCH2COOH Sarcosine 1.498 1 2
    1.496 1 3
C4H7NO 2-Pyrrolidinone 1.389 1 2
    1.474 1 5
C4H7NO Oxazole, 4,5-dihydro-2-methyl- 1.510 3 4
    1.292 4 6
C4H7NO Ethoxyacetonitrile 1.168 5 6
NH(CH3)CONH(CH3) Urea, N,N'-dimethyl- 1.399 1 3
    1.399 1 4
    1.471 3 5
    1.471 4 6
N(CH3)2CONH2 Urea, N,N-dimethyl- 1.391 3 4
    1.417 3 6
    1.467 4 10
    1.465 4 14
NH2CONHC2H5 Urea, ethyl- 1.477 5 8
    1.397 8 13
    1.406 10 13
C5H9N Pentanenitrile 1.174 5 6
C5H9N Propanenitrile, 2,2-dimethyl- 1.175 2 6
C5H9N 1,2,3,6-Tetrahydropyridine 1.490 10 15
    1.491 13 15
C5H9N Butanenitrile, 2-methyl- 1.175 1 2
C4H9NO Butanamide 1.380 11 14
C4H9NO Propanamide, 2-methyl- 1.376 10 13
C5H11N Piperidine 1.490 6 8
    1.490 7 8
C5H11N Cyclopentanamine 1.487 1 2
C4H11NO Diethylhydroxylamine 1.487 1 6
    1.487 1 7
C4H12N2 2-Methyl-1,2-propanediamine 1.498 1 7
    1.484 4 10
C4H12N2 1,2-Butanediamine 1.484 1 14
    1.497 8 17
CH(CN)3 tricyanomethane 1.172 3 6
    1.172 4 7
    1.172 5 8
HN=C=C(CN)2 Dicyanoketenimine 1.206 2 3
    1.178 4 6
    1.178 5 7
C5H5NO 3-Pyridinol 1.352 1 2
    1.356 1 6
C5H5NO 2-Pyridinol 1.345 1 2
    1.359 1 6
C5H5NO 4-Pyridinol 1.356 1 2
    1.361 1 6
C5H5NO 3(2H)-Pyridinone 1.479 1 2
    1.297 1 6
C5H5NO 3(6H)-Pyridinone 1.293 1 2
    1.477 1 6
C5H5NO 3(4H)-Pyridinone 1.305 1 2
    1.426 1 6
C5H5NO 2(5H)-Pyridinone 1.457 1 2
    1.295 1 6
C5H5NO 2(3H)-Pyridinone 1.443 1 2
    1.309 1 6
C5H5NO 4(3H)-Pryidinone 1.300 1 2
    1.427 1 6
C5H5NO 4(1H)-Pryidinone 1.385 1 2
    1.385 1 6
C5H5NO 2(1H)-Pyridinone 1.433 1 2
    1.374 1 6
C6H5NH2 aniline 1.410 1 7
C6H7N 2-Methylpyridine 1.357 1 2
    1.351 1 6
HO2CCHNH2CH2OH Serine 1.476 4 7
C6H13N cyclohexanamine 1.493 4 7
C6H13N 2-Methylpiperidine 1.492 4 5
    1.490 5 6
C6H15N triethylamine 1.495 1 2
    1.495 1 3
    1.495 1 4
C4H4N2O2 Uracil 1.384 4 6
    1.424 1 3
    1.398 3 7
    1.408 6 7
C6H5CN phenyl cyanide 1.175 1 2
C6H5NO nitrosobenzene 1.467 1 7
C8H6 benzocyclobutadiene 1.368 4 8
    1.555 5 8
    1.443 7 8
C6H12N2 Triethylenediamine 1.493 1 3
    1.493 1 4
    1.493 1 5
    1.493 2 6
    1.493 2 7
    1.493 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- 1.346 1 5
    1.346 1 6
    1.346 2 4
    1.346 2 6
    1.346 3 4
    1.346 3 5
C3H3N3O3 cyanuric acid 1.404 1 4
    1.404 1 6
    1.404 2 4
    1.404 2 5
    1.404 3 5
    1.404 3 6
C5H4N4 purine 1.402 8 9
    1.393 4 9
    1.409 5 7
    1.359 2 3
    1.347 3 4
    1.369 1 2
    1.355 1 6
    1.337 7 8
C6H5NO2 Nitrobenzene 1.489 1 7
C8H7N Indole 1.402 1 2
    1.393 1 8
C6N4- tetracyanoethylene anion 1.180 3 7
    1.180 4 8
    1.180 5 9
    1.180 6 10
C6N4 Tetracyanoethylene 1.171 3 7
    1.171 4 8
    1.171 5 9
    1.171 6 10
C12H10N2 azobenzene 1.437 1 3
    1.437 2 4