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

B2PLYP=FULLultrafine/STO-3G

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


Values greater than 1.90 are in the 1.90 bin. Values less than 1.00 are in the 1.00 bin.

histogram chart 35 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 30 line line line line line line line histogram chart line line histogram chart line line line line line histogram chart line line line line line line line line line line line line line
histogram chart 25 line line line line line line line histogram chart line line histogram chart line line histogram chart line line histogram chart line line line line line line line line line line line line line
histogram chart 20 line line line line line line line histogram chart line line histogram chart line line histogram chart line line histogram chart line line line line line line line line line line line line line
histogram chart 15 line line line line line line line histogram chart line line histogram chart line line histogram chart line line histogram chart line line line line line line line line line line line line line
histogram chart 10 line line line line line line line histogram chart line line histogram chart line line histogram chart line line histogram chart line line line line line line line line line line line line line
histogram chart 5 line line line line line line line histogram chart line line histogram chart line line histogram chart line line histogram chart line line histogram chart line line line line line line line line line line
histogram chart 0 line line line line histogram chart line line histogram chart line line histogram chart line line histogram chart line line histogram chart line line histogram chart line line histogram chart line line line line line line line
1.00 1.10 1.20 1.30 1.40 1.50 1.60 1.70 1.80 1.90
bond lengths (Å)

Summary: (Å)
Average bond length Standard deviation
1.371 0.134

  Species Name Bond Length (Å)
Lowest value C2H5NH+ Protonated Aziridine 1.055
Highest value CH5N2O+ urea, N-protonated 1.703

Calculated Bond lengths
Click on entry for all calculated results.
Species Name Bond Length (Å) Atom1 index Atom2 index
CN Cyano radical 1.215 1 2
HCN Hydrogen cyanide 1.202 1 3
HCN+ hydrogen cyanide cation 1.299 1 3
HNC+ hydrogen isocyanide cation 1.188 1 2
CH2NH Methanimine 1.314 1 2
CH2NH+ Methanimine cation 1.290 1 2
CHNH2 aminomethylene 1.354 1 2
CH2NH2+ methyleneamine cation 1.320 1 2
CH3NH2 methyl amine 1.514 1 2
LiCN lithium cyanide 1.218 2 3
CNN Diazocarbene 1.240 1 2
AlCN Aluminum monocyanide 1.207 2 3
AlNC Aluminum isocyanide 1.216 2 3
KCN Potassium cyanide 1.224 2 3
ZnNC Zinc isocyanide 1.229 2 3
NCO isocyanato radical 1.257 1 2
CNF iso cyanogen fluoride 1.229 1 2
BrCN Cyanogen bromide 1.210 1 2
ICN Cyanogen iodide 1.209 2 3
HCNO fulminic acid 1.213 2 3
HSCN thiocyanic acid 1.208 2 3
HNCS Isothiocyanic acid 1.265 1 2
HNCNH diiminomethane 1.278 1 2
    1.278 1 3
CH3CN- acetonitrile anion 1.252 2 3
CH3CN Acetonitrile 1.204 2 3
CHNCH2 2H-Azirine 1.323 1 2
    1.590 1 3
HCNCH2+ 2H-Azirine cation 1.282 1 2
    1.563 1 3
CHNHCH 1H-Azirine 1.568 1 2
    1.568 1 3
NCNH3+ Cyanamide, protonated 1.217 1 2
    1.474 1 3
HNCNH2+ diiminomethane, protonated 1.221 1 2
    1.325 1 3
NH3CN+ cyanamide, amine protonated 1.473 1 2
    1.217 1 3
H2CCNH Ethenimine 1.275 2 3
HCCNH2 Ethynamine 1.424 2 3
NH2CNH+ cyanamide, cn protonated 1.193 1 2
    1.331 1 3
H2CNCH methyleneaminomethylene 1.316 1 2
    1.260 2 3
CH2NOH formaldoxime 1.329 1 2
CH3NO nitrosomethane 1.587 1 2
CNOH3 1,2-oxaziridine 1.519 1 2
HOCHNH hydroxymethylimine 1.319 1 3
CHSNH2 thioformamide 1.407 1 3
NHCHSH Methanimidothioic acid 1.320 1 2
NH2CHOH+ Formamide, O-protonated 1.349 1 3
NH2CH2OH aminomethanol 1.514 1 2
C2H5NH+ Protonated Aziridine 1.055 1 2
    1.055 1 3
C2H6N+ aziridine, protonated 1.538 1 2
    1.538 1 3
(CH3)2NH2+ dimethylammonium cation 1.546 1 2
    1.546 1 3
CH3CH2NH3+ ethylamine, protonated 1.563 1 2
C2N2 Cyanogen 1.215 1 3
    1.215 2 4
HNCCNH Ethenediimine 1.299 1 3
    1.299 2 4
H2CNCN cyanamide, methylene 1.326 1 2
    1.213 3 4
    1.440 2 3
CH3N3 methyl azide 1.537 1 2
CH3NO2 Methane, nitro- 1.568 1 2
HOCH2CN cyanomethanol 1.205 2 7
CH3NCO methylisocyante 1.502 1 2
    1.273 2 3
C2H3NO Nitrosoethylene 1.540 2 3
NH2CH2CN Aminoacetonitrile 1.205 3 4
    1.515 1 2
NH2CCNH2 Diaminoacetylene 1.394 1 3
    1.394 2 4
CH3NHN2+ methyl azide, protonated 1.527 1 2
NH2CONH2 Urea 1.433 1 3
    1.433 1 4
NH3COOH+ protonated Carbamic acid 1.651 1 3
NH2COOH2+ Carbamic acid, O-protonated 1.364 1 3
C2H5CN ethyl cyanide 1.204 3 4
CH3CHNOH Acetaldoxime 1.333 2 3
HCONHCH3 N-methylformamide 1.424 1 3
    1.487 3 4
CH5N2O+ urea, N-protonated 1.703 1 3
    1.377 1 4
CH3C(OH)=NH Ethaninidic acid 1.322 1 3
H2NCOHNH2+ urea, protonated 1.372 1 3
    1.367 1 4
CH3CSNH2 Ethanethioamide 1.442 1 4
H2NCHCHNH2 diaminoethylene 1.466 1 3
    1.466 2 4
CH7N3 triaminomethane 1.518 1 3
    1.518 1 4
    1.518 1 5
NH2CH2CH2CH3 1-Propanamine 1.515 3 4
C3H7NH3+ n-propylamine, protonated 1.564 3 4
(CH3)3NH+ protonated trimethyl amine 1.063 1 2
    1.547 1 3
    1.547 1 4
C2H2N2O Furazan 1.374 2 4
    1.374 3 5
C3H3NO Isoxazole 1.374 2 4
C3H3NS Thiazole 1.346 2 4
    1.445 4 5
C3H4N2 1H-Imidazole 1.361 2 4
    1.436 4 5
    1.406 1 2
    1.411 1 3
C3H4N2 4H-Imidazole 1.329 2 3
    1.533 3 4
    1.332 1 5
    1.506 1 2
C3H4N2 2H-Imidazole 1.395 1 2
    1.395 1 3
    1.285 2 4
    1.285 3 5
C4H5N Pyrrole 1.408 1 3
    1.408 1 4
CH3OCH2CN Methoxyacetonitrile 1.205 4 5
C4H6N+ pyrrole, protonated 1.531 1 2
    1.531 1 3
C4H6N+ pyrrole, beta-protonated 1.339 1 2
    1.476 1 3
C4H6N+ pyrrole, alpha-protonated 1.508 1 2
    1.345 1 3
NH(C2H5)2 diethylamine 1.516 1 2
    1.516 1 3
C2H4N2S2 Ethanedithioamide 1.381 1 5
    1.381 2 6
C5H6N+ Pyridinium 1.392 1 2
    1.392 1 3
NH(CH3)CONH(CH3) Urea, N,N'-dimethyl- 1.475 1 3
    1.475 1 4
    1.502 3 5
    1.502 4 6
CH(CN)3 tricyanomethane 1.207 3 6
    1.207 4 7
    1.207 5 8
HN=C=C(CN)2 Dicyanoketenimine 1.261 2 3
    1.210 4 6
    1.210 5 7
C6H5NO nitrosobenzene 1.554 1 7