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 |
ROMP2/STO-3G
9 | |||||||||||||||||||||||||||||||
8 | |||||||||||||||||||||||||||||||
7 | |||||||||||||||||||||||||||||||
6 | |||||||||||||||||||||||||||||||
5 | |||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||
3 | |||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||
1 | |||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||
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 |
---|---|
1.334 | 0.090 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HNC+ | hydrogen isocyanide cation | 1.207 |
Highest value | HCNCH2+ | 2H-Azirine cation | 1.559 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
HCN+ | hydrogen cyanide cation | 1.309 | 1 | 3 |
HNC+ | hydrogen isocyanide cation | 1.207 | 1 | 2 |
H2CN | Dihydrogen cyanide radical | 1.316 | 1 | 2 |
H2CN+ | hydrocyanonium cation | 1.285 | 1 | 2 |
CNH2 | Aminomethylidyne radical | 1.345 | 1 | 2 |
HCNH | methyleneazane | 1.280 | 1 | 2 |
CH2NH+ | Methanimine cation | 1.297 | 1 | 2 |
CH3NH2+ | methyl amine cation | 1.511 | 1 | 2 |
NCN | Cyanoimidogen | 1.320 | 1 | 2 |
1.320 | 1 | 3 | ||
CNN | Diazocarbene | 1.237 | 1 | 2 |
KCN | Potassium cyanide | 1.230 | 2 | 3 |
NCO | isocyanato radical | 1.233 | 1 | 2 |
SCN | thiocyanato radical | 1.229 | 1 | 3 |
ICN | Cyanogen iodide | 1.232 | 2 | 3 |
HCCN | cyanomethylene | 1.239 | 2 | 3 |
CH3CN- | acetonitrile anion | 1.243 | 2 | 3 |
HCNCH2+ | 2H-Azirine cation | 1.305 | 1 | 2 |
1.559 | 1 | 3 | ||
CH3CHN | methylmethaniminyl radical | 1.319 | 1 | 3 |
C3H3N+ | acrylonitrile cation | 1.241 | 1 | 2 |
C3H3N2 | imidazolyl radical | 1.451 | 1 | 2 |
1.451 | 1 | 3 | ||
1.372 | 2 | 4 | ||
1.372 | 3 | 5 | ||
C3H4N2 | 1H-Imidazole | 1.371 | 2 | 4 |
1.441 | 4 | 5 | ||
1.406 | 1 | 2 | ||
1.411 | 1 | 3 | ||
C4H4N | pyrrolide radical | 1.403 | 1 | 2 |
1.403 | 1 | 3 |