Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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ROMP2/6-31G**
10 | ||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||
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 |
---|---|
1.289 | 0.077 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HNC+ | hydrogen isocyanide cation | 1.156 |
Highest value | HCNCH2+ | 2H-Azirine cation | 1.461 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
HCN+ | hydrogen cyanide cation | 1.230 | 1 | 3 |
HNC+ | hydrogen isocyanide cation | 1.156 | 1 | 2 |
H2CN | Dihydrogen cyanide radical | 1.259 | 1 | 2 |
H2CN+ | hydrocyanonium cation | 1.204 | 1 | 2 |
CNH2 | Aminomethylidyne radical | 1.304 | 1 | 2 |
HCNH | methyleneazane | 1.235 | 1 | 2 |
CH2NH+ | Methanimine cation | 1.242 | 1 | 2 |
CH3NH2+ | methyl amine cation | 1.431 | 1 | 2 |
NCN | Cyanoimidogen | 1.256 | 1 | 2 |
1.256 | 1 | 3 | ||
CNN | Diazocarbene | 1.329 | 1 | 2 |
KCN | Potassium cyanide | 1.200 | 2 | 3 |
NCO | isocyanato radical | 1.244 | 1 | 2 |
SCN | thiocyanato radical | 1.195 | 1 | 3 |
HCCN | cyanomethylene | 1.206 | 2 | 3 |
CH3CN- | acetonitrile anion | 1.230 | 2 | 3 |
HCNCH2+ | 2H-Azirine cation | 1.233 | 1 | 2 |
1.461 | 1 | 3 | ||
CH3CHN | methylmethaniminyl radical | 1.262 | 1 | 3 |
C3H3N+ | acrylonitrile cation | 1.200 | 1 | 2 |
C3H3N2 | imidazolyl radical | 1.383 | 1 | 2 |
1.383 | 1 | 3 | ||
1.321 | 2 | 4 | ||
1.321 | 3 | 5 | ||
C3H4N2 | 1H-Imidazole | 1.325 | 2 | 4 |
1.376 | 4 | 5 | ||
1.366 | 1 | 2 | ||
1.375 | 1 | 3 | ||
C4H4N | pyrrolide radical | 1.351 | 1 | 2 |
1.351 | 1 | 3 |