Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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ROMP2/cc-pVTZ
7 | |||||||||||||||||||||||||||||||
6 | |||||||||||||||||||||||||||||||
5 | |||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||
3 | |||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||
1 | |||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||
1.10 | 1.15 | 1.20 | 1.25 | 1.30 | 1.35 | 1.40 | 1.45 | 1.50 | 1.55 | ||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.283 | 0.079 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HNC+ | hydrogen isocyanide cation | 1.145 |
Highest value | HCNCH2+ | 2H-Azirine cation | 1.456 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
HCN+ | hydrogen cyanide cation | 1.221 | 1 | 3 |
HNC+ | hydrogen isocyanide cation | 1.145 | 1 | 2 |
H2CN | Dihydrogen cyanide radical | 1.249 | 1 | 2 |
H2CN+ | hydrocyanonium cation | 1.193 | 1 | 2 |
CNH2 | Aminomethylidyne radical | 1.294 | 1 | 2 |
HCNH | methyleneazane | 1.225 | 1 | 2 |
CH2NH+ | Methanimine cation | 1.232 | 1 | 2 |
CH3NH2+ | methyl amine cation | 1.422 | 1 | 2 |
NCN | Cyanoimidogen | 1.247 | 1 | 2 |
1.247 | 1 | 3 | ||
CNN | Diazocarbene | 1.310 | 1 | 2 |
NCO | isocyanato radical | 1.237 | 1 | 2 |
SCN | thiocyanato radical | 1.188 | 1 | 3 |
CH3CN- | acetonitrile anion | 1.217 | 2 | 3 |
HCNCH2+ | 2H-Azirine cation | 1.225 | 1 | 2 |
1.456 | 1 | 3 | ||
CH3CHN | methylmethaniminyl radical | 1.252 | 1 | 3 |
C3H3N+ | acrylonitrile cation | 1.191 | 1 | 2 |
C3H3N2 | imidazolyl radical | 1.379 | 1 | 2 |
1.379 | 1 | 3 | ||
1.316 | 2 | 4 | ||
1.316 | 3 | 5 | ||
C3H4N2 | 1H-Imidazole | 1.322 | 2 | 4 |
1.372 | 4 | 5 | ||
1.362 | 1 | 2 | ||
1.371 | 1 | 3 |