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Compare Calculated Bonds for C-N

17 01 10 14 40

PBEPBEultrafine/6-31G**

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
1.328 0.122

  Species Name Bond Length (Å)
Lowest value C2H5NH+ Protonated Aziridine 1.027
Highest value CH5N2O+ urea, N-protonated 1.625

Calculated Bond lengths
Click on entry for all calculated results.
Species Name Bond Length (Å) Atom1 index Atom2 index
CN- cyanide anion 1.196 1 2
CN Cyano radical 1.185 1 2
HCN Hydrogen cyanide 1.169 1 3
HCN+ hydrogen cyanide cation 1.231 1 3
HNC+ hydrogen isocyanide cation 1.151 1 2
CH2NH Methanimine 1.279 1 2
CH2NH+ Methanimine cation 1.237 1 2
CHNH2 aminomethylene 1.321 1 2
CH2NH2+ methyleneamine cation 1.285 1 2
CH3NH2 methyl amine 1.467 1 2
CH3NH2+ methyl amine cation 1.409 1 2
CH3NH3 methyl ammonium radical 1.521 1 2
LiCN lithium cyanide 1.193 2 3
CNN Diazocarbene 1.265 1 2
NaCN Sodium Cyanide 1.195 1 2
AlCN Aluminum monocyanide 1.181 2 3
AlNC Aluminum isocyanide 1.200 2 3
KCN Potassium cyanide 1.193 2 3
ZnCN Zinc monocyanide 1.178 2 3
ZnNC Zinc isocyanide 1.196 2 3
NCO isocyanato radical 1.241 1 2
CNF iso cyanogen fluoride 1.200 1 2
BrCN Cyanogen bromide 1.178 1 2
HCCN cyanomethylene 1.216 2 3
HCNO fulminic acid 1.185 2 3
HSCN thiocyanic acid 1.178 2 3
HNCS Isothiocyanic acid 1.219 1 2
HNCNH diiminomethane 1.238 1 2
    1.238 1 3
NH2CN cyanamide 1.181 1 2
    1.334 1 3
CH3CN- acetonitrile anion 1.242 2 3
CH3CN Acetonitrile 1.173 2 3
CHNCH2 2H-Azirine 1.271 1 2
    1.574 1 3
HCNCH2+ 2H-Azirine cation 1.225 1 2
    1.467 1 3
CHNHCH 1H-Azirine 1.531 1 2
    1.531 1 3
NCNH3+ Cyanamide, protonated 1.171 1 2
    1.415 1 3
HNCNH2+ diiminomethane, protonated 1.182 1 2
    1.287 1 3
NH3CN+ cyanamide, amine protonated 1.415 1 2
    1.171 1 3
H2CCNH Ethenimine 1.238 2 3
HCCNH2 Ethynamine 1.358 2 3
NH2CNH+ cyanamide, cn protonated 1.166 1 2
    1.292 1 3
H2CNCH methyleneaminomethylene 1.288 1 2
    1.230 2 3
CH2NOH formaldoxime 1.286 1 2
CH3NO nitrosomethane 1.499 1 2
CNOH3 1,2-oxaziridine 1.451 1 2
HOCHNH hydroxymethylimine 1.273 1 3
CHSNH2 thioformamide 1.350 1 3
NHCHSH Methanimidothioic acid 1.280 1 2
CH2CHNH vinylazine 1.325 1 3
NH2CHOH+ Formamide, O-protonated 1.309 1 3
NH2CH2OH aminomethanol 1.447 1 2
C2H5NH+ Protonated Aziridine 1.027 1 2
    1.027 1 3
C2H6N+ aziridine, protonated 1.504 1 2
    1.504 1 3
(CH3)2NH2+ dimethylammonium cation 1.509 1 2
    1.509 1 3
CH3CH2NH3+ ethylamine, protonated 1.531 1 2
C2N2 Cyanogen 1.178 1 3
    1.178 2 4
HNCCNH Ethenediimine 1.259 1 3
    1.259 2 4
H2CNCN cyanamide, methylene 1.290 1 2
    1.182 3 4
    1.342 2 3
CH3N3 methyl azide 1.473 1 2
CH3NO2 Methane, nitro- 1.506 1 2
HOCH2CN cyanomethanol 1.173 2 7
NH2COOH Carbamic acid 1.370 1 3
CH3NCO methylisocyante 1.439 1 2
    1.217 2 3
C2H3NO Nitrosoethylene 1.435 2 3
NH2CH2CN Aminoacetonitrile 1.174 3 4
    1.466 1 2
NH2CCNH2 Diaminoacetylene 1.360 1 3
    1.360 2 4
CH3NHN2+ methyl azide, protonated 1.495 1 2
NH2CONH2 Urea 1.383 1 3
    1.383 1 4
NH3COOH+ protonated Carbamic acid 1.564 1 3
NH2COOH2+ Carbamic acid, O-protonated 1.322 1 3
C2H5CN ethyl cyanide 1.174 3 4
CH3CHNOH Acetaldoxime 1.291 2 3
HCONHCH3 N-methylformamide 1.365 1 3
    1.458 3 4
CH5N2O+ urea, N-protonated 1.625 1 3
    1.336 1 4
CH3C(OH)=NH Ethaninidic acid 1.283 1 3
H2NCOHNH2+ urea, protonated 1.336 1 3
    1.329 1 4
CH3CSNH2 Ethanethioamide 1.354 1 4
H2NCHCHNH2 diaminoethylene 1.417 1 3
    1.417 2 4
CH7N3 triaminomethane 1.467 1 3
    1.467 1 4
    1.467 1 5
NH2CH2CH2CH3 1-Propanamine 1.468 3 4
C3H7NH3+ n-propylamine, protonated 1.531 3 4
(CH3)3NH+ protonated trimethyl amine 1.033 1 2
    1.508 1 3
    1.508 1 4
CH2N4 1H-Tetrazole 1.354 1 2
    1.327 1 5
C2H2N2O Furazan 1.320 2 4
    1.320 3 5
C3H3NO Isoxazole 1.325 2 4
C3H3NO Oxazole 1.304 2 3
    1.394 3 4
C3H3NS Thiazole 1.310 2 4
    1.379 4 5
C3H4N2 1H-Imidazole 1.325 2 4
    1.382 4 5
    1.373 1 2
    1.384 1 3
C3H4N2 4H-Imidazole 1.298 2 3
    1.461 3 4
    1.432 1 2
    1.302 1 5
C3H4N2 2H-Imidazole 1.357 1 2
    1.357 1 3
    1.266 2 4
    1.266 3 5
C4H5N Pyrrole 1.379 1 3
    1.379 1 4
CH3OCH2CN Methoxyacetonitrile 1.173 4 5
C4H6N+ pyrrole, protonated 1.488 1 2
    1.488 1 3
C4H6N+ pyrrole, beta-protonated 1.314 1 2
    1.425 1 3
C4H6N+ pyrrole, alpha-protonated 1.459 1 2
    1.320 1 3
CH3CH(CH3)CN Propanenitrile, 2-methyl- 1.174 1 2
CH3CH2CH2CN Butanenitrile 1.174 1 2
NH(C2H5)2 diethylamine 1.463 1 2
    1.463 1 3
C4H2N2 Fumaronitrile 1.177 3 5
    1.177 4 6
C2H4N2S2 Ethanedithioamide 1.337 1 5
    1.337 2 6
C5H6N+ Pyridinium 1.358 1 2
    1.358 1 3
NH(CH3)CONH(CH3) Urea, N,N'-dimethyl- 1.393 1 3
    1.393 1 4
    1.454 3 5
    1.454 4 6
CH(CN)3 tricyanomethane 1.171 3 6
    1.171 4 7
    1.171 5 8
HN=C=C(CN)2 Dicyanoketenimine 1.216 2 3
    1.177 4 6
    1.177 5 7
C6H5NO nitrosobenzene 1.451 1 7
C5H9NO2 Proline 1.462 1 5
    1.467 4 5
C3H3N3O3 cyanuric acid 1.398 1 4
    1.398 1 6
    1.398 2 4
    1.398 2 5
    1.398 3 5
    1.398 3 6