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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 | |
wB97X-D/6-31G
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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 |
|---|---|
| 1.277 | 0.106 |
| Species | Name | Bond Length (Å) | |
|---|---|---|---|
| Lowest value | NO+ | nitric oxide cation | 1.084 |
| Highest value | CNOH3 | 1,2-oxaziridine | 1.549 |
| Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
|---|---|---|---|---|
| NO- | nitric oxide anion | 1.304 | 1 | 2 |
| NO | Nitric oxide | 1.175 | 1 | 2 |
| NO+ | nitric oxide cation | 1.084 | 1 | 2 |
| HNO | Nitrosyl hydride | 1.230 | 2 | 3 |
| HNO+ | Nitrosyl hydride cation | 1.147 | 2 | 3 |
| NOH | Hydroxyimidogen | 1.359 | 1 | 2 |
| NOH+ | O-protonated nitric oxide | 1.199 | 1 | 2 |
| H2NO | nitroxide | 1.308 | 1 | 2 |
| NH2OH | hydroxylamine | 1.463 | 1 | 2 |
| NH2OH+ | Hydroxylamine cation | 1.314 | 1 | 2 |
| NH3OH+ | N-protonated hydroxylamine | 1.446 | 1 | 2 |
| NH2OH2+ | protonated hydroxylamine | 1.458 | 1 | 2 |
| N2O- | Nitrous oxide anion | 1.349 | 2 | 3 |
| N2O | Nitrous oxide | 1.219 | 2 | 3 |
| NO2 | Nitrogen dioxide | 1.221 | 1 | 2 |
| 1.221 | 1 | 3 | ||
| NO2+ | Nitrogen dioxide cation | 1.146 | 1 | 2 |
| 1.146 | 1 | 3 | ||
| SNO | Nitrogen oxide sulfide | 1.203 | 1 | 3 |
| FNO | Nitrosyl fluoride | 1.163 | 2 | 3 |
| ClNO | Nitrosyl chloride | 1.159 | 2 | 3 |
| HCNO | fulminic acid | 1.236 | 1 | 2 |
| NNOH+ | Nitrous Oxide, O-protonated | 1.292 | 2 | 3 |
| HNNO+ | Nitrous oxide, N-protonated | 1.168 | 2 | 3 |
| CH2NOH | formaldoxime | 1.436 | 2 | 3 |
| CH3NO | nitrosomethane | 1.233 | 2 | 3 |
| CNOH3 | 1,2-oxaziridine | 1.549 | 2 | 3 |
| NO3- | nitrate anion | 1.285 | 1 | 2 |
| 1.285 | 1 | 3 | ||
| 1.285 | 1 | 4 | ||
| FNO2 | Nitryl fluoride | 1.208 | 1 | 3 |
| 1.208 | 1 | 4 | ||
| FONO | Nitrosyl hypofluorite | 1.182 | 3 | 4 |
| 1.481 | 2 | 3 | ||
| ClONO | chlorine nitrite | 1.195 | 3 | 4 |
| 1.383 | 2 | 3 | ||
| HNO3 | Nitric acid | 1.428 | 1 | 2 |
| 1.240 | 1 | 3 | ||
| 1.221 | 1 | 4 | ||
| NH2NO2 | nitramide | 1.253 | 2 | 3 |
| 1.253 | 2 | 4 | ||
| CH3NO2 | Methane, nitro- | 1.249 | 2 | 6 |
| 1.249 | 2 | 7 | ||
| C2H3NO | Nitrosoethylene | 1.243 | 3 | 4 |
| CH3CHNOH | Acetaldoxime | 1.444 | 3 | 4 |
| C2H2N2O | Furazan | 1.415 | 1 | 2 |
| 1.415 | 1 | 3 | ||
| C3H3NO | Isoxazole | 1.436 | 4 | 5 |
| N2O4 | Dinitrogen tetroxide | 1.215 | 1 | 3 |
| 1.215 | 1 | 4 | ||
| 1.215 | 2 | 5 | ||
| 1.215 | 2 | 6 | ||
| C6H5NO | nitrosobenzene | 1.243 | 7 | 8 |