Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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MP3/Def2TZVPP
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10 | |||||||||||||||||||||||||||||||||||||
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6 | |||||||||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||||||||
1.10 | 1.15 | 1.20 | 1.25 | 1.30 | 1.35 | 1.40 | 1.45 | 1.50 | 1.55 | 1.60 | 1.65 | ||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.275 | 0.120 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HNC+ | hydrogen isocyanide cation | 1.111 |
Highest value | CHNCH2 | 2H-Azirine | 1.563 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CN | Cyano radical | 1.128 | 1 | 2 |
HCN | Hydrogen cyanide | 1.146 | 1 | 3 |
HCN+ | hydrogen cyanide cation | 1.192 | 1 | 3 |
HNC+ | hydrogen isocyanide cation | 1.111 | 1 | 2 |
CH2NH | Methanimine | 1.267 | 1 | 2 |
CH2NH+ | Methanimine cation | 1.223 | 1 | 2 |
CHNH2 | aminomethylene | 1.308 | 1 | 2 |
CH3NH3 | methyl ammonium radical | 1.497 | 1 | 2 |
ZnCN | Zinc monocyanide | 1.149 | 2 | 3 |
ZnNC | Zinc isocyanide | 1.170 | 2 | 3 |
NCO | isocyanato radical | 1.230 | 1 | 2 |
BrCN | Cyanogen bromide | 1.150 | 1 | 2 |
ICN | Cyanogen iodide | 1.150 | 2 | 3 |
HSCN | thiocyanic acid | 1.151 | 2 | 3 |
HNCS | Isothiocyanic acid | 1.196 | 1 | 2 |
HNCNH | diiminomethane | 1.220 | 1 | 2 |
1.220 | 1 | 3 | ||
CH3CN- | acetonitrile anion | 1.204 | 2 | 3 |
CH3CN | Acetonitrile | 1.148 | 2 | 3 |
CHNCH2 | 2H-Azirine | 1.250 | 1 | 2 |
1.563 | 1 | 3 | ||
HCNCH2+ | 2H-Azirine cation | 1.197 | 1 | 2 |
1.460 | 1 | 3 | ||
CHNHCH | 1H-Azirine | 1.513 | 1 | 2 |
1.513 | 1 | 3 | ||
NH3CN+ | cyanamide, amine protonated | 1.407 | 1 | 2 |
1.144 | 1 | 3 | ||
H2CCNH | Ethenimine | 1.222 | 2 | 3 |
HCCNH2 | Ethynamine | 1.361 | 2 | 3 |
NH2CNH+ | cyanamide, cn protonated | 1.142 | 1 | 2 |
1.287 | 1 | 3 | ||
H2CNCH | methyleneaminomethylene | 1.276 | 1 | 2 |
1.213 | 2 | 3 | ||
HOCHNH | hydroxymethylimine | 1.256 | 1 | 3 |
CHSNH2 | thioformamide | 1.339 | 1 | 3 |
NHCHSH | Methanimidothioic acid | 1.264 | 1 | 2 |
NH2CHOH+ | Formamide, O-protonated | 1.290 | 1 | 3 |
NH2CH2OH | aminomethanol | 1.437 | 1 | 2 |
C2H6N+ | aziridine, protonated | 1.491 | 1 | 2 |
1.491 | 1 | 3 | ||
HNCCNH | Ethenediimine | 1.242 | 1 | 3 |
1.242 | 2 | 4 | ||
H2CNCN | cyanamide, methylene | 1.151 | 3 | 4 |
1.272 | 1 | 2 | ||
1.355 | 2 | 3 | ||
CH3NO2 | Methane, nitro- | 1.483 | 1 | 2 |
HOCH2CN | cyanomethanol | 1.148 | 2 | 7 |
CH3NCO | methylisocyante | 1.442 | 1 | 2 |
1.196 | 2 | 3 | ||
CH3C(OH)=NH | Ethaninidic acid | 1.263 | 1 | 3 |
CH3CSNH2 | Ethanethioamide | 1.343 | 1 | 4 |
H2NCHCHNH2 | diaminoethylene | 1.416 | 1 | 3 |
1.416 | 2 | 4 | ||
C2H2N2O | Furazan | 1.298 | 2 | 4 |
1.298 | 3 | 5 | ||
C3H3NO | Isoxazole | 1.303 | 2 | 4 |
C3H3NS | Thiazole | 1.297 | 2 | 4 |
1.376 | 4 | 5 | ||
C4H5N | Pyrrole | 1.369 | 1 | 3 |
1.369 | 1 | 4 | ||
CH(CN)3 | tricyanomethane | 1.145 | 3 | 6 |
1.145 | 4 | 7 | ||
1.145 | 5 | 8 | ||
HN=C=C(CN)2 | Dicyanoketenimine | 1.198 | 2 | 3 |
1.148 | 4 | 6 | ||
1.148 | 5 | 7 |