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 |
CCSD(T)/6-31+G**
16 | ||||||||||||||||||||||||||||||||||
14 | ||||||||||||||||||||||||||||||||||
12 | ||||||||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||
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 |
---|---|
1.296 | 0.115 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HNC+ | hydrogen isocyanide cation | 1.152 |
Highest value | CHNCH2 | 2H-Azirine | 1.576 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
HCN | Hydrogen cyanide | 1.172 | 1 | 3 |
HCN+ | hydrogen cyanide cation | 1.228 | 1 | 3 |
HNC+ | hydrogen isocyanide cation | 1.152 | 1 | 2 |
CH2NH | Methanimine | 1.287 | 1 | 2 |
CH2NH+ | Methanimine cation | 1.248 | 1 | 2 |
CHNH2 | aminomethylene | 1.326 | 1 | 2 |
CH3NH2 | methyl amine | 1.470 | 1 | 2 |
CNN | Diazocarbene | 1.239 | 1 | 2 |
AlCN | Aluminum monocyanide | 1.183 | 2 | 3 |
AlNC | Aluminum isocyanide | 1.197 | 2 | 3 |
KCN | Potassium cyanide | 1.195 | 2 | 3 |
NCO | isocyanato radical | 1.242 | 1 | 2 |
CNF | iso cyanogen fluoride | 1.195 | 1 | 2 |
ClCN | chlorocyanogen | 1.176 | 2 | 3 |
BrCN | Cyanogen bromide | 1.176 | 1 | 2 |
HCNO | fulminic acid | 1.173 | 2 | 3 |
HSCN | thiocyanic acid | 1.177 | 2 | 3 |
HNCS | Isothiocyanic acid | 1.221 | 1 | 2 |
HNCNH | diiminomethane | 1.240 | 1 | 2 |
1.240 | 1 | 3 | ||
CH3CN- | acetonitrile anion | 1.175 | 2 | 3 |
CH3CN | Acetonitrile | 1.174 | 2 | 3 |
CHNCH2 | 2H-Azirine | 1.272 | 1 | 2 |
1.576 | 1 | 3 | ||
HCNCH2+ | 2H-Azirine cation | 1.223 | 1 | 2 |
1.481 | 1 | 3 | ||
CHNHCH | 1H-Azirine | 1.527 | 1 | 2 |
1.527 | 1 | 3 | ||
CH3NC | methyl isocyanide | 1.434 | 1 | 2 |
1.185 | 2 | 3 | ||
NH3CN+ | cyanamide, amine protonated | 1.421 | 1 | 2 |
1.172 | 1 | 3 | ||
HCCNH2 | Ethynamine | 1.373 | 2 | 3 |
NH2CNH+ | cyanamide, cn protonated | 1.163 | 1 | 2 |
1.300 | 1 | 3 | ||
HOCHNH | hydroxymethylimine | 1.274 | 1 | 3 |
CHSNH2 | thioformamide | 1.353 | 1 | 3 |
NHCHSH | Methanimidothioic acid | 1.284 | 1 | 2 |
NH2CHOH+ | Formamide, O-protonated | 1.305 | 1 | 3 |
HNCCNH | Ethenediimine | 1.263 | 1 | 3 |
1.263 | 2 | 4 | ||
H2CNCN | cyanamide, methylene | 1.179 | 3 | 4 |
1.293 | 1 | 2 | ||
1.368 | 2 | 3 | ||
CH3NO2 | Methane, nitro- | 1.498 | 1 | 2 |
HOCH2CN | cyanomethanol | 1.174 | 2 | 7 |
CH3NCO | methylisocyante | 1.455 | 1 | 2 |
1.218 | 2 | 3 | ||
NH2CH2CN | Aminoacetonitrile | 1.175 | 3 | 4 |
1.462 | 1 | 2 | ||
NH2CCNH2 | Diaminoacetylene | 1.375 | 1 | 3 |
1.375 | 2 | 4 | ||
C2H5CN | ethyl cyanide | 1.174 | 3 | 4 |
CH3C(OH)=NH | Ethaninidic acid | 1.282 | 1 | 3 |
H2NCHCHNH2 | diaminoethylene | 1.425 | 1 | 3 |
1.425 | 2 | 4 | ||
CH7N3 | triaminomethane | 1.463 | 1 | 3 |
1.463 | 1 | 4 | ||
1.463 | 1 | 5 | ||
NH2CH2CH2CH3 | 1-Propanamine | 1.469 | 3 | 4 |
C2H2N2O | Furazan | 1.316 | 2 | 4 |
1.316 | 3 | 5 | ||
C3H3NS | Thiazole | 1.313 | 2 | 4 |
1.388 | 4 | 5 | ||
C3H4N2 | 2H-Imidazole | 1.364 | 1 | 2 |
1.364 | 1 | 3 | ||
1.269 | 2 | 4 | ||
1.269 | 3 | 5 | ||
CH(CN)3 | tricyanomethane | 1.173 | 3 | 6 |
1.173 | 4 | 7 | ||
1.173 | 5 | 8 | ||
HN=C=C(CN)2 | Dicyanoketenimine | 1.223 | 2 | 3 |
1.176 | 4 | 6 | ||
1.176 | 5 | 7 | ||
C6H5NO | nitrosobenzene | 1.455 | 1 | 7 |