Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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CID/Def2TZVPP
20 | ||||||||||||||||||||||||||||||||||
15 | ||||||||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||||||||
5 | ||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||
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) |
Average bond length | Standard deviation |
---|---|
1.258 | 0.114 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HNC+ | hydrogen isocyanide cation | 1.111 |
Highest value | CHNCH2 | 2H-Azirine | 1.549 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CN | Cyano radical | 1.129 | 1 | 2 |
HCN | Hydrogen cyanide | 1.143 | 1 | 3 |
HCN+ | hydrogen cyanide cation | 1.190 | 1 | 3 |
HNC+ | hydrogen isocyanide cation | 1.111 | 1 | 2 |
CH2NH | Methanimine | 1.260 | 1 | 2 |
CH2NH+ | Methanimine cation | 1.223 | 1 | 2 |
CHNH2 | aminomethylene | 1.304 | 1 | 2 |
CH3NH2 | methyl amine | 1.455 | 1 | 2 |
CH3NH3 | methyl ammonium radical | 1.489 | 1 | 2 |
CNN | Diazocarbene | 1.197 | 1 | 2 |
AlCN | Aluminum monocyanide | 1.152 | 2 | 3 |
AlNC | Aluminum isocyanide | 1.170 | 2 | 3 |
ZnCN | Zinc monocyanide | 1.143 | 2 | 3 |
ZnNC | Zinc isocyanide | 1.163 | 2 | 3 |
NCO | isocyanato radical | 1.224 | 1 | 2 |
BrCN | Cyanogen bromide | 1.142 | 1 | 2 |
ICN | Cyanogen iodide | 1.141 | 2 | 3 |
HCNO | fulminic acid | 1.142 | 2 | 3 |
HSCN | thiocyanic acid | 1.145 | 2 | 3 |
HNCS | Isothiocyanic acid | 1.187 | 1 | 2 |
HNCNH | diiminomethane | 1.213 | 1 | 2 |
1.213 | 1 | 3 | ||
CH3CN- | acetonitrile anion | 1.201 | 2 | 3 |
CH3CN | Acetonitrile | 1.142 | 2 | 3 |
CHNCH2 | 2H-Azirine | 1.242 | 1 | 2 |
1.549 | 1 | 3 | ||
HCNCH2+ | 2H-Azirine cation | 1.191 | 1 | 2 |
1.460 | 1 | 3 | ||
NH3CN+ | cyanamide, amine protonated | 1.400 | 1 | 2 |
1.137 | 1 | 3 | ||
H2CCNH | Ethenimine | 1.215 | 2 | 3 |
HCCNH2 | Ethynamine | 1.353 | 2 | 3 |
NH2CNH+ | cyanamide, cn protonated | 1.136 | 1 | 2 |
1.282 | 1 | 3 | ||
H2CNCH | methyleneaminomethylene | 1.262 | 1 | 2 |
1.214 | 2 | 3 | ||
HOCHNH | hydroxymethylimine | 1.247 | 1 | 3 |
CHSNH2 | thioformamide | 1.331 | 1 | 3 |
NHCHSH | Methanimidothioic acid | 1.255 | 1 | 2 |
NH2CHOH+ | Formamide, O-protonated | 1.285 | 1 | 3 |
NH2CH2OH | aminomethanol | 1.429 | 1 | 2 |
C2H6N+ | aziridine, protonated | 1.483 | 1 | 2 |
1.483 | 1 | 3 | ||
HNCCNH | Ethenediimine | 1.231 | 1 | 3 |
1.231 | 2 | 4 | ||
H2CNCN | cyanamide, methylene | 1.261 | 1 | 2 |
1.143 | 3 | 4 | ||
1.347 | 2 | 3 | ||
CH3NO2 | Methane, nitro- | 1.477 | 1 | 2 |
CH3NCO | methylisocyante | 1.433 | 1 | 2 |
1.186 | 2 | 3 | ||
C2H5CN | ethyl cyanide | 1.140 | 3 | 4 |
CH3C(OH)=NH | Ethaninidic acid | 1.254 | 1 | 3 |
CH3CSNH2 | Ethanethioamide | 1.334 | 1 | 4 |
H2NCHCHNH2 | diaminoethylene | 1.408 | 1 | 3 |
1.408 | 2 | 4 | ||
C2H2N2O | Furazan | 1.284 | 2 | 4 |
1.284 | 3 | 5 | ||
C3H3NO | Isoxazole | 1.289 | 2 | 4 |
C3H3NS | Thiazole | 1.285 | 2 | 4 |
1.367 | 4 | 5 | ||
C4H5N | Pyrrole | 1.359 | 1 | 3 |
1.359 | 1 | 4 | ||
CH(CN)3 | tricyanomethane | 1.134 | 3 | 6 |
1.134 | 4 | 7 | ||
1.134 | 5 | 8 | ||
HN=C=C(CN)2 | Dicyanoketenimine | 1.184 | 2 | 3 |
1.137 | 4 | 6 | ||
1.137 | 5 | 7 |