Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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QCISD(T)=FULL/Def2TZVPP
18 | ||||||||||||||||||||||||||||||||||
16 | ||||||||||||||||||||||||||||||||||
14 | ||||||||||||||||||||||||||||||||||
12 | ||||||||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||
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 | ||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.270 | 0.107 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HNC+ | hydrogen isocyanide cation | 1.140 |
Highest value | CHNHCH | 1H-Azirine | 1.524 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
HCN | Hydrogen cyanide | 1.158 | 1 | 3 |
HCN+ | hydrogen cyanide cation | 1.219 | 1 | 3 |
HNC+ | hydrogen isocyanide cation | 1.140 | 1 | 2 |
CH2NH | Methanimine | 1.275 | 1 | 2 |
CH2NH+ | Methanimine cation | 1.235 | 1 | 2 |
CHNH2 | aminomethylene | 1.315 | 1 | 2 |
CH3NH2 | methyl amine | 1.467 | 1 | 2 |
CNN | Diazocarbene | 1.234 | 1 | 2 |
AlCN | Aluminum monocyanide | 1.169 | 2 | 3 |
AlNC | Aluminum isocyanide | 1.185 | 2 | 3 |
NCO | isocyanato radical | 1.231 | 1 | 2 |
BrCN | Cyanogen bromide | 1.163 | 1 | 2 |
ICN | Cyanogen iodide | 1.164 | 2 | 3 |
HSCN | thiocyanic acid | 1.164 | 2 | 3 |
HNCS | Isothiocyanic acid | 1.208 | 1 | 2 |
HNCNH | diiminomethane | 1.227 | 1 | 2 |
1.227 | 1 | 3 | ||
CH3CN- | acetonitrile anion | 1.225 | 2 | 3 |
CH3CN | Acetonitrile | 1.159 | 2 | 3 |
HCNCH2+ | 2H-Azirine cation | 1.213 | 1 | 2 |
1.473 | 1 | 3 | ||
CHNHCH | 1H-Azirine | 1.524 | 1 | 2 |
1.524 | 1 | 3 | ||
NH3CN+ | cyanamide, amine protonated | 1.412 | 1 | 2 |
1.158 | 1 | 3 | ||
HCCNH2 | Ethynamine | 1.363 | 2 | 3 |
NH2CNH+ | cyanamide, cn protonated | 1.151 | 1 | 2 |
1.290 | 1 | 3 | ||
HOCHNH | hydroxymethylimine | 1.263 | 1 | 3 |
CHSNH2 | thioformamide | 1.344 | 1 | 3 |
NHCHSH | Methanimidothioic acid | 1.273 | 1 | 2 |
NH2CHOH+ | Formamide, O-protonated | 1.297 | 1 | 3 |
HNCCNH | Ethenediimine | 1.251 | 1 | 3 |
1.251 | 2 | 4 | ||
H2CNCN | cyanamide, methylene | 1.282 | 1 | 2 |
1.165 | 3 | 4 | ||
1.356 | 2 | 3 | ||
CH3NO2 | Methane, nitro- | 1.492 | 1 | 2 |
HOCH2CN | cyanomethanol | 1.160 | 2 | 7 |
CH3NCO | methylisocyante | 1.447 | 1 | 2 |
1.206 | 2 | 3 | ||
C2H5CN | ethyl cyanide | 1.160 | 3 | 4 |
CH3C(OH)=NH | Ethaninidic acid | 1.271 | 1 | 3 |
H2NCHCHNH2 | diaminoethylene | 1.419 | 1 | 3 |
1.419 | 2 | 4 | ||
C2H2N2O | Furazan | 1.306 | 2 | 4 |
1.306 | 3 | 5 | ||
C3H3NS | Thiazole | 1.305 | 2 | 4 |
1.378 | 4 | 5 | ||
C4H5N | Pyrrole | 1.373 | 1 | 3 |
1.373 | 1 | 4 | ||
CH(CN)3 | tricyanomethane | 1.159 | 3 | 6 |
1.159 | 4 | 7 | ||
1.159 | 5 | 8 | ||
HN=C=C(CN)2 | Dicyanoketenimine | 1.207 | 2 | 3 |
1.162 | 4 | 6 | ||
1.162 | 5 | 7 |