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Compare Calculated Bonds for N-C

17 01 10 14 40

mPW1PW91/aug-cc-pVDZ

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


Values greater than 1.60 are in the 1.60 bin. Values less than 1.00 are in the 1.00 bin.

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1.00 1.05 1.10 1.15 1.20 1.25 1.30 1.35 1.40 1.45 1.50 1.55 1.60
bond lengths (Å)

Summary: (Å)
Average bond length Standard deviation
1.333 0.114

  Species Name Bond Length (Å)
Lowest value C2H5NH+ Protonated Aziridine 1.017
Highest value CHNCH2 2H-Azirine 1.561

Calculated Bond lengths
Click on entry for all calculated results.
Species Name Bond Length (Å) Atom1 index Atom2 index
CN- cyanide anion 1.181 1 2
CN Cyano radical 1.170 1 2
HCN Hydrogen cyanide 1.155 1 3
HCN+ hydrogen cyanide cation 1.215 1 3
HNC+ hydrogen isocyanide cation 1.139 1 2
H2CN Dihydrogen cyanide radical 1.246 1 2
CNH2 Aminomethylidyne radical 1.296 1 2
CNH2+ N-protonated hydrogen isocyanide 1.247 1 2
HCNH methyleneazane 1.235 1 2
HCNH+ N-protonated HCN 1.137 1 2
CH2NH Methanimine 1.268 1 2
CH2NH+ Methanimine cation 1.232 1 2
CHNH2 aminomethylene 1.311 1 2
CH2NH2+ methyleneamine cation 1.275 1 2
CH3NH2 methyl amine 1.457 1 2
CH3NH2+ methyl amine cation 1.410 1 2
CH3NH3 methyl ammonium radical 1.493 1 2
NCN Cyanoimidogen 1.232 1 2
    1.232 1 3
LiCN lithium cyanide 1.181 2 3
CNN Diazocarbene 1.241 1 2
CN2 3H-Diazirin-3-ylidene 1.388 1 2
    1.388 1 3
NaCN Sodium Cyanide 1.182 1 2
AlCN Aluminum monocyanide 1.167 2 3
AlNC Aluminum isocyanide 1.186 2 3
ZnCN Zinc monocyanide 1.165 2 3
ZnNC Zinc isocyanide 1.182 2 3
NCO isocyanato radical 1.230 1 2
CNF iso cyanogen fluoride 1.181 1 2
ClCN chlorocyanogen 1.161 2 3
BrCN Cyanogen bromide 1.162 1 2
HCCN cyanomethylene 1.200 2 3
HNCO Isocyanic acid 1.218 2 3
HCNO fulminic acid 1.161 2 3
HSCN thiocyanic acid 1.163 2 3
HNCS Isothiocyanic acid 1.207 1 2
HNCNH diiminomethane 1.226 1 2
    1.226 1 3
NH2CN cyanamide 1.164 1 2
    1.327 1 3
CH3CN- acetonitrile anion 1.160 2 3
CH3CN Acetonitrile 1.158 2 3
CH3CN+ Acetonitrile cation 1.213 2 3
CHNCH2 2H-Azirine 1.257 1 2
    1.561 1 3
HCNCH2+ 2H-Azirine cation 1.210 1 2
    1.460 1 3
CHNHCH 1H-Azirine 1.510 1 2
    1.510 1 3
NCNH3+ Cyanamide, protonated 1.154 1 2
    1.401 1 3
HNCNH2+ diiminomethane, protonated 1.166 1 2
    1.280 1 3
NH3CN+ cyanamide, amine protonated 1.402 1 2
    1.154 1 3
H2CCNH Ethenimine 1.226 2 3
HCCNH2 Ethynamine 1.350 2 3
NH2CNH+ cyanamide, cn protonated 1.153 1 2
    1.286 1 3
H2CNCH methyleneaminomethylene 1.276 1 2
    1.222 2 3
CHONH2 formamide 1.356 1 3
CH2NOH formaldoxime 1.270 1 2
CH3NO nitrosomethane 1.471 1 2
CNOH3 1,2-oxaziridine 1.431 1 2
HOCHNH hydroxymethylimine 1.266 1 3
CHSNH2 thioformamide 1.340 1 3
NHCHSH Methanimidothioic acid 1.268 1 2
CH3CHN methylmethaniminyl radical 1.250 1 3
CH2CHNH vinylazine 1.314 1 3
H2CONH2+ protonated formamide 1.297 1 3
NH2CHOH+ Formamide, O-protonated 1.297 1 3
C2H5N Aziridine 1.466 1 3
    1.466 1 4
CH3CHNH ethanimine 1.271 2 3
NH2CH2OH aminomethanol 1.434 1 2
NH2CH2NH2 diaminomethane 1.455 1 2
    1.455 1 3
C2H5NH+ Protonated Aziridine 1.017 1 2
    1.017 1 3
C2H6N+ aziridine, protonated 1.491 1 2
    1.491 1 3
CH3CH2NH2 Ethylamine 1.459 1 2
CH3NHCH3 Dimethylamine 1.450 1 3
    1.450 1 4
(CH3)2NH2+ dimethylammonium cation 1.494 1 2
    1.494 1 3
CH3CH2NH3+ ethylamine, protonated 1.513 1 2
C2N2 Cyanogen 1.160 1 3
    1.160 2 4
HNCCNH Ethenediimine 1.245 1 3
    1.245 2 4
H2CNCN cyanamide, methylene 1.276 1 2
    1.164 3 4
    1.340 2 3
C3H3N acrylonitrile 1.161 1 2
C3H3N+ acrylonitrile cation 1.182 1 2
CH3N3 methyl azide 1.466 1 2
CH3NO2 Methane, nitro- 1.487 1 2
HOCH2CN cyanomethanol 1.158 2 7
NH2COOH Carbamic acid 1.353 1 3
CH3NCO methylisocyante 1.436 1 2
    1.203 2 3
C2H3NO Nitrosoethylene 1.422 2 3
NH2CH2CN Aminoacetonitrile 1.159 3 4
    1.451 1 2
NH2CCNH2 Diaminoacetylene 1.354 1 3
    1.354 2 4
CH3NHN2+ methyl azide, protonated 1.485 1 2
NH2CONH2 Urea 1.381 1 3
    1.381 1 4
NH3COOH+ protonated Carbamic acid 1.522 1 3
NH2COOH2+ Carbamic acid, O-protonated 1.309 1 3
NH2CSNH2 Thiourea 1.358 1 3
    1.358 1 4
C2H5CN ethyl cyanide 1.159 3 4
CH5N3 Guanidine 1.281 1 2
    1.392 1 3
    1.388 1 4
CH3CONH2 Acetamide 1.363 2 3
CH3CHNOH Acetaldoxime 1.273 2 3
HCONHCH3 N-methylformamide 1.352 1 3
    1.450 3 4
CH5N2O+ urea, N-protonated 1.559 1 3
    1.331 1 4
CH3C(OH)=NH Ethaninidic acid 1.271 1 3
H2NCOHNH2+ urea, protonated 1.324 1 3
    1.318 1 4
CH3CSNH2 Ethanethioamide 1.345 1 4
H2NCHCHNH2 diaminoethylene 1.410 1 3
    1.410 2 4
CH3NNCH3 (Z)-1,2-Dimethyldiazene 1.468 1 3
    1.468 2 4
CH6N3+ guanidinium 1.332 1 2
    1.332 1 3
    1.332 1 4
CH3NNCH3 (E)-1,2-Dimethyldiazene 1.455 1 3
    1.455 2 4
C3H7N Cyclopropylamine 1.438 1 3
CH7N3 triaminomethane 1.454 1 3
    1.454 1 4
    1.454 1 5
HOCH2CH2NH2 monoethanolamine 1.463 1 2
C2H8N2 Ethylenediamine 1.456 1 3
    1.456 2 4
CH3CH(NH2)CH3 2-Propanamine 1.464 1 2
N(CH3)3 Trimethylamine 1.448 1 2
    1.448 1 3
    1.448 1 4
NH2CH2CH2CH3 1-Propanamine 1.458 3 4
C3H7NH3+ n-propylamine, protonated 1.513 3 4
(CH3)3NH+ protonated trimethyl amine 1.022 1 2
    1.493 1 3
    1.493 1 4
C3H2N2 Malononitrile 1.157 2 6
    1.157 3 7
CH2N4 1H-Tetrazole 1.346 1 2
    1.311 1 5
C2H2N2O Furazan 1.304 2 4
    1.304 3 5
C3H3N2- imidizolyl anion 1.347 1 2
    1.347 1 3
    1.368 2 4
    1.368 3 5
C3H3N2 imidazolyl radical 1.369 1 2
    1.369 1 3
    1.317 2 4
    1.317 3 5
C3H3NO Isoxazole 1.309 2 4
C3H3NO Oxazole 1.291 2 3
    1.387 3 4
C3H3NS Thiazole 1.300 2 4
    1.371 4 5
C3H4N2 1H-Pyrazole 1.354 2 9
    1.330 6 7
C3H4N2 1H-Imidazole 1.313 2 4
    1.373 4 5
    1.361 1 2
    1.374 1 3
C3H4N2 4H-Imidazole 1.283 2 3
    1.448 3 4
    1.421 1 2
    1.288 1 5
C3H4N2 2H-Imidazole 1.354 1 2
    1.354 1 3
    1.257 2 4
    1.257 3 5
C4H4N- pyrrolide anion 1.360 1 2
    1.360 1 3
C4H4N pyrrolide radical 1.343 1 2
    1.343 1 3
C4H5N Pyrrole 1.369 1 3
    1.369 1 4
C4H5N (E)-2-Butenenitrile 1.162 9 10
C4H5N (Z)-2-Butenenitrile 1.162 1 2
C4H5N Cyclopropanecarbonitrile 1.160 7 8
H2NCH2COOH Glycine 1.442 4 5
CH2CHCONH2 Acrylamide 1.364 2 3
CH3OCH2CN Methoxyacetonitrile 1.158 4 5
CH5N3S Hydrazinecarbothioamide 1.352 4 7
    1.358 2 4
C3H6N2 3-Aminopropionitrile 1.447 3 6
    1.159 10 11
C4H6N+ pyrrole, protonated 1.472 1 2
    1.472 1 3
C4H6N+ pyrrole, beta-protonated 1.298 1 2
    1.421 1 3
C4H6N+ pyrrole, alpha-protonated 1.449 1 2
    1.306 1 3
C2H6N2O Urea, methyl- 1.443 1 6
    1.380 7 10
    1.369 6 7
CH3CH(CH3)CN Propanenitrile, 2-methyl- 1.159 1 2
CH3CH2CH2CN Butanenitrile 1.159 1 2
C3H7NO Propanamide 1.364 3 5
C4H9N Pyrrolidine 1.459 1 3
    1.459 1 4
C4H9N Cyclobutylamine 1.456 1 10
C3H10N2 1,2-Diaminopropane 1.463 1 14
    1.455 4 7
C(NH2)H2C(CH3)HCH3 1-Propanamine, 2-methyl- 1.461 1 4
NH(C2H5)2 diethylamine 1.453 1 2
    1.453 1 3
CH3C(NH2)HCH2CH3 2-Butanamine 1.464 1 8
NC4H12+ tetramethyl ammonium cation 1.495 1 2
    1.495 1 3
    1.495 1 4
    1.495 1 5
C4N2 2-Butynedinitrile 1.164 3 5
    1.164 4 6
CF3CN Acetonitrile, trifluoro- 1.155 2 3
C4H2N2 Fumaronitrile 1.161 3 5
    1.161 4 6
C3H3N3 1,3,5-Triazine 1.332 1 5
    1.332 1 6
    1.332 2 4
    1.332 2 5
    1.332 3 4
    1.332 3 6
CH3N5 5-Aminotetrazole 1.345 1 3
    1.319 1 6
    1.372 1 9
C2H3NO3 Oxamic acid 1.349 2 6
C4H4N2 Succinonitrile 1.158 3 6
    1.158 4 5
C4H4N2 Pyridazine 1.333 3 10
    1.333 4 9
C4H4N2 1,3-Diazine 1.333 2 5
    1.333 2 6
    1.334 3 5
    1.334 4 6
C4H4N2 Pyrazine 1.333 1 3
    1.333 1 4
    1.333 2 5
    1.333 2 6
C2H4N4 1H-Tetrazole, 5-methyl- 1.347 2 7
    1.319 1 2
C2H4N4 1H-Tetrazole, 1-methyl- 1.342 1 2
    1.316 1 5
    1.446 2 7
C2H4N4 2H-Tetrazole, 2-methyl- 1.327 2 3
    1.348 2 4
    1.445 6 10
C2H4N2O2 Oxalamide 1.342 1 5
    1.342 2 6
C2H4N2S2 Ethanedithioamide 1.327 1 5
    1.327 2 6
C5H5N Pyridine 1.335 1 3
    1.335 1 4
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile 1.162 10 11
C4H5NO Isoxazole, 5-methyl- 1.309 7 8
C4H5NO 3-Methylisoxazole 1.312 7 8
C4H5NS 4-Methylthiazole 1.377 2 9
    1.298 3 9
C4H6N2 1H-Imidazole, 2-methyl- 1.317 7 8
    1.374 8 9
    1.365 5 7
    1.376 5 11
C5H6N+ Pyridinium 1.346 1 2
    1.346 1 3
C2H6N2O2 Dimethylnitroamine 1.449 6 12
    1.449 10 12
C2H6N2O2 (E)-Azodioxymethane 1.460 1 5
    1.460 2 6
CH6N4S Carbonothioic dihydrazide 1.351 1 3
    1.371 1 5
C5H7N 1H-Pyrrole, 1-methyl- 1.444 1 13
    1.369 9 13
    1.369 11 13
C5H7N (E)-3-Pentenenitrile 1.159 10 11
C5H7N (Z)-2-Pentenenitrile 1.162 1 2
C5H7N (E)-2-Pentenenitrile 1.162 1 2
NH2COOC2H5 Urethane 1.371 9 12
CH3CH(NH2)COOH Alanine 1.468 1 3
C4H7NO Methacrylamide 1.097 4 6
NH2CH2CH2COOH β–alanine 1.469 1 2
CH3NHCH2COOH Sarcosine 1.457 1 2
    1.457 1 3
C4H7NO 2-Pyrrolidinone 1.366 1 2
    1.449 1 5
C4H7NO Oxazole, 4,5-dihydro-2-methyl- 1.463 3 4
    1.272 4 6
C4H7NO Ethoxyacetonitrile 1.158 5 6
NH(CH3)CONH(CH3) Urea, N,N'-dimethyl- 1.378 1 3
    1.378 1 4
    1.447 3 5
    1.447 4 6
N(CH3)2CONH2 Urea, N,N-dimethyl- 1.370 3 4
    1.388 3 6
    1.445 4 10
    1.444 4 14
NH2CONHC2H5 Urea, ethyl- 1.449 5 8
    1.370 8 13
    1.380 10 13
C5H9N Pentanenitrile 1.159 5 6
C5H9N Propanenitrile, 2,2-dimethyl- 1.159 2 6
C5H9N 1,2,3,6-Tetrahydropyridine 1.458 10 15
    1.458 13 15
C5H9N Butanenitrile, 2-methyl- 1.159 1 2
C4H9NO Butanamide 1.363 11 14
C4H9NO Propanamide, 2-methyl- 1.362 10 13
C5H11N Piperidine 1.457 6 8
    1.457 7 8
C5H11N Cyclopentanamine 1.458 1 2
C4H11NO Diethylhydroxylamine 1.454 1 6
    1.454 1 7
C4H12N2 2-Methyl-1,2-propanediamine 1.468 1 7
    1.454 4 10
C4H12N2 1,2-Butanediamine 1.456 1 14
    1.466 8 17
CH(CN)3 tricyanomethane 1.156 3 6
    1.156 4 7
    1.156 5 8
HN=C=C(CN)2 Dicyanoketenimine 1.203 2 3
    1.161 4 6
    1.161 5 7
C6H5NH2 aniline 1.393 1 7
HO2CCHNH2CH2OH Serine 1.455 4 7
C6H5NO nitrosobenzene 1.437 1 7
C5H9NO2 Proline 1.453 1 5
    1.459 4 5
C(CN)4 tetracyanomethane 1.156 2 6
    1.156 3 7
    1.156 4 8
    1.156 5 9
C3H3N3O3 cyanuric acid 1.383 1 4
    1.383 1 6
    1.383 2 4
    1.383 2 5
    1.383 3 5
    1.383 3 6
C6H5NO2 Nitrobenzene 1.469 1 7