Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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ROMP2/6-31+G**
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 | 1.60 | ||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.268 | 0.106 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HNO+ | Nitrosyl hydride cation | 1.150 |
Highest value | ClONO | chlorine nitrite | 1.529 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
NO | Nitric oxide | 1.176 | 1 | 2 |
HNO | Nitrosyl hydride | 1.238 | 2 | 3 |
HNO+ | Nitrosyl hydride cation | 1.150 | 2 | 3 |
NOH | Hydroxyimidogen | 1.336 | 1 | 2 |
NOH+ | O-protonated nitric oxide | 1.194 | 1 | 2 |
H2NO | nitroxide | 1.265 | 1 | 2 |
NH2OH+ | Hydroxylamine cation | 1.289 | 1 | 2 |
NH3OH+ | N-protonated hydroxylamine | 1.409 | 1 | 2 |
NH2OH2+ | protonated hydroxylamine | 1.479 | 1 | 2 |
N2O- | Nitrous oxide anion | 1.308 | 2 | 3 |
NO2 | Nitrogen dioxide | 1.222 | 1 | 2 |
1.222 | 1 | 3 | ||
NO2+ | Nitrogen dioxide cation | 1.157 | 1 | 2 |
1.157 | 1 | 3 | ||
SNO | Nitrogen oxide sulfide | 1.230 | 1 | 3 |
NO3+ | nitrogen trioxide cation | 1.164 | 1 | 2 |
1.332 | 1 | 3 | ||
1.332 | 1 | 4 | ||
ClONO | chlorine nitrite | 1.174 | 3 | 4 |
1.529 | 2 | 3 |