Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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CCSD(T)=FULL/6-311+G(3df,2p)
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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 |
---|---|
1.284 | 0.115 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HNC+ | hydrogen isocyanide cation | 1.138 |
Highest value | CHNCH2 | 2H-Azirine | 1.565 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
HCN | Hydrogen cyanide | 1.157 | 1 | 3 |
HCN+ | hydrogen cyanide cation | 1.215 | 1 | 3 |
HNC+ | hydrogen isocyanide cation | 1.138 | 1 | 2 |
CH2NH | Methanimine | 1.274 | 1 | 2 |
CH2NH+ | Methanimine cation | 1.233 | 1 | 2 |
CHNH2 | aminomethylene | 1.314 | 1 | 2 |
CH3NH2 | methyl amine | 1.463 | 1 | 2 |
CNN | Diazocarbene | 1.233 | 1 | 2 |
AlCN | Aluminum monocyanide | 1.169 | 2 | 3 |
AlNC | Aluminum isocyanide | 1.184 | 2 | 3 |
KCN | Potassium cyanide | 1.181 | 2 | 3 |
NCO | isocyanato radical | 1.230 | 1 | 2 |
CNF | iso cyanogen fluoride | 1.180 | 1 | 2 |
BrCN | Cyanogen bromide | 1.163 | 1 | 2 |
HCNO | fulminic acid | 1.162 | 2 | 3 |
HSCN | thiocyanic acid | 1.164 | 2 | 3 |
HNCS | Isothiocyanic acid | 1.206 | 1 | 2 |
HNCNH | diiminomethane | 1.226 | 1 | 2 |
1.226 | 1 | 3 | ||
CH3CN- | acetonitrile anion | 1.162 | 2 | 3 |
CH3CN | Acetonitrile | 1.159 | 2 | 3 |
CHNCH2 | 2H-Azirine | 1.260 | 1 | 2 |
1.565 | 1 | 3 | ||
HCNCH2+ | 2H-Azirine cation | 1.211 | 1 | 2 |
1.465 | 1 | 3 | ||
CHNHCH | 1H-Azirine | 1.516 | 1 | 2 |
1.516 | 1 | 3 | ||
NH3CN+ | cyanamide, amine protonated | 1.409 | 1 | 2 |
1.157 | 1 | 3 | ||
HCCNH2 | Ethynamine | 1.360 | 2 | 3 |
NH2CNH+ | cyanamide, cn protonated | 1.151 | 1 | 2 |
1.288 | 1 | 3 | ||
HOCHNH | hydroxymethylimine | 1.263 | 1 | 3 |
CHSNH2 | thioformamide | 1.343 | 1 | 3 |
NHCHSH | Methanimidothioic acid | 1.273 | 1 | 2 |
NH2CHOH+ | Formamide, O-protonated | 1.296 | 1 | 3 |
HNCCNH | Ethenediimine | 1.250 | 1 | 3 |
1.250 | 2 | 4 | ||
H2CNCN | cyanamide, methylene | 1.164 | 3 | 4 |
1.281 | 1 | 2 | ||
1.352 | 2 | 3 | ||
CH3NO2 | Methane, nitro- | 1.489 | 1 | 2 |
HOCH2CN | cyanomethanol | 1.160 | 2 | 7 |
CH3NCO | methylisocyante | 1.442 | 1 | 2 |
1.203 | 2 | 3 | ||
C2H5CN | ethyl cyanide | 1.160 | 3 | 4 |
CH3C(OH)=NH | Ethaninidic acid | 1.271 | 1 | 3 |
H2NCHCHNH2 | diaminoethylene | 1.416 | 1 | 3 |
1.416 | 2 | 4 | ||
CH7N3 | triaminomethane | 1.455 | 1 | 3 |
1.455 | 1 | 4 | ||
1.455 | 1 | 5 | ||
NH2CH2CH2CH3 | 1-Propanamine | 1.461 | 3 | 4 |
C2H2N2O | Furazan | 1.305 | 2 | 4 |
1.305 | 3 | 5 | ||
C3H3NS | Thiazole | 1.305 | 2 | 4 |
1.374 | 4 | 5 | ||
C3H4N2 | 2H-Imidazole | 1.358 | 1 | 2 |
1.358 | 1 | 3 | ||
1.258 | 2 | 4 | ||
1.258 | 3 | 5 | ||
CH(CN)3 | tricyanomethane | 1.158 | 3 | 6 |
1.158 | 4 | 7 | ||
1.158 | 5 | 8 |