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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 | |
CCSD(T)/6-311G*
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| 1.05 | 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 |
|---|---|
| 1.253 | 0.104 |
| Species | Name | Bond Length (Å) | |
|---|---|---|---|
| Lowest value | NO+ | nitric oxide cation | 1.072 |
| Highest value | CNOH3 | 1,2-oxaziridine | 1.503 |
| Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
|---|---|---|---|---|
| NO | Nitric oxide | 1.154 | 1 | 2 |
| NO+ | nitric oxide cation | 1.072 | 1 | 2 |
| HNO | Nitrosyl hydride | 1.215 | 2 | 3 |
| HNO+ | Nitrosyl hydride cation | 1.131 | 2 | 3 |
| NOH | Hydroxyimidogen | 1.332 | 1 | 2 |
| NOH+ | O-protonated nitric oxide | 1.183 | 1 | 2 |
| H2NO | nitroxide | 1.281 | 1 | 2 |
| NH2OH | hydroxylamine | 1.443 | 1 | 2 |
| NH2OH+ | Hydroxylamine cation | 1.299 | 1 | 2 |
| NH3OH+ | N-protonated hydroxylamine | 1.406 | 1 | 2 |
| NH2OH2+ | protonated hydroxylamine | 1.476 | 1 | 2 |
| N2O- | Nitrous oxide anion | 1.319 | 2 | 3 |
| N2O | Nitrous oxide | 1.190 | 2 | 3 |
| NO2 | Nitrogen dioxide | 1.202 | 1 | 2 |
| 1.202 | 1 | 3 | ||
| NO2+ | Nitrogen dioxide cation | 1.128 | 1 | 2 |
| 1.128 | 1 | 3 | ||
| SNO | Nitrogen oxide sulfide | 1.196 | 1 | 3 |
| FNO | Nitrosyl fluoride | 1.144 | 2 | 3 |
| ClNO | Nitrosyl chloride | 1.139 | 2 | 3 |
| HCNO | fulminic acid | 1.206 | 1 | 2 |
| NNOH+ | Nitrous Oxide, O-protonated | 1.277 | 2 | 3 |
| HNNO+ | Nitrous oxide, N-protonated | 1.142 | 2 | 3 |
| NH2NO | Nitrosamide | 1.217 | 1 | 2 |
| CH2NOH | formaldoxime | 1.401 | 2 | 3 |
| CH3NO | nitrosomethane | 1.214 | 2 | 3 |
| CNOH3 | 1,2-oxaziridine | 1.503 | 2 | 3 |
| NO3- | nitrate anion | 1.260 | 1 | 2 |
| 1.260 | 1 | 3 | ||
| 1.260 | 1 | 4 | ||
| FNO2 | Nitryl fluoride | 1.186 | 1 | 3 |
| 1.186 | 1 | 4 | ||
| FONO | Nitrosyl hypofluorite | 1.165 | 3 | 4 |
| 1.449 | 2 | 3 | ||
| ClONO | chlorine nitrite | 1.172 | 3 | 4 |
| 1.407 | 2 | 3 | ||
| HNO3 | Nitric acid | 1.407 | 1 | 2 |
| 1.215 | 1 | 3 | ||
| 1.199 | 1 | 4 | ||
| NH2NO2 | nitramide | 1.220 | 2 | 3 |
| 1.220 | 2 | 4 | ||
| CH3NO2 | Methane, nitro- | 1.226 | 2 | 6 |
| 1.226 | 2 | 7 | ||
| CH3CHNOH | Acetaldoxime | 1.409 | 3 | 4 |
| C2H2N2O | Furazan | 1.374 | 1 | 2 |
| 1.374 | 1 | 3 | ||
| N2O4 | Dinitrogen tetroxide | 1.196 | 1 | 3 |
| 1.196 | 1 | 4 | ||
| 1.196 | 2 | 5 | ||
| 1.196 | 2 | 6 | ||
| C2H5NO3 | Nitric acid, ethyl ester | 1.413 | 1 | 2 |
| 1.203 | 1 | 3 | ||
| 1.213 | 1 | 4 |