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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 | |
MP2=FULL/6-31G
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| 1.10 | 1.20 | 1.30 | 1.40 | 1.50 | 1.60 | 1.70 | 1.80 | 1.90 | ||||||||||||||||||||
| bond lengths (Å) | ||||||||||||||||||||||||||||
| Average bond length | Standard deviation |
|---|---|
| 1.343 | 0.157 |
| Species | Name | Bond Length (Å) | |
|---|---|---|---|
| Lowest value | NO | Nitric oxide | 1.132 |
| Highest value | FONO | Nitrosyl hypofluorite | 1.796 |
| Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
|---|---|---|---|---|
| NO- | nitric oxide anion | 1.323 | 1 | 2 |
| NO | Nitric oxide | 1.132 | 1 | 2 |
| NO+ | nitric oxide cation | 1.138 | 1 | 2 |
| HNO | Nitrosyl hydride | 1.291 | 2 | 3 |
| NOH | Hydroxyimidogen | 1.390 | 1 | 2 |
| NOH+ | O-protonated nitric oxide | 1.188 | 1 | 2 |
| H2NO | nitroxide | 1.319 | 1 | 2 |
| NH2OH | hydroxylamine | 1.513 | 1 | 2 |
| NH2OH+ | Hydroxylamine cation | 1.322 | 1 | 2 |
| NH3O | Ammonia Oxide | 1.490 | 1 | 2 |
| NH3OH+ | N-protonated hydroxylamine | 1.485 | 1 | 2 |
| NH2OH2+ | protonated hydroxylamine | 1.499 | 1 | 2 |
| N2O- | Nitrous oxide anion | 1.373 | 2 | 3 |
| N2O | Nitrous oxide | 1.221 | 2 | 3 |
| NO2- | Nitrogen dioxide anion | 1.328 | 1 | 2 |
| 1.328 | 1 | 3 | ||
| NO2 | Nitrogen dioxide | 1.252 | 1 | 2 |
| 1.252 | 1 | 3 | ||
| NO2+ | Nitrogen dioxide cation | 1.193 | 1 | 2 |
| 1.193 | 1 | 3 | ||
| CNO- | fulminate | 1.317 | 1 | 3 |
| SNO | Nitrogen oxide sulfide | 1.248 | 1 | 3 |
| FNO | Nitrosyl fluoride | 1.183 | 2 | 3 |
| ClNO | Nitrosyl chloride | 1.183 | 2 | 3 |
| BrNO | Nitrosyl bromide | 1.190 | 1 | 3 |
| HCNO | fulminic acid | 1.237 | 1 | 2 |
| NNOH+ | Nitrous Oxide, O-protonated | 1.317 | 2 | 3 |
| HNNO+ | Nitrous oxide, N-protonated | 1.191 | 2 | 3 |
| NH2NO | Nitrosamide | 1.279 | 1 | 2 |
| CH2NOH | formaldoxime | 1.497 | 2 | 3 |
| CH3NO | nitrosomethane | 1.285 | 2 | 3 |
| CNOH3 | 1,2-oxaziridine | 1.638 | 2 | 3 |
| NO3- | nitrate anion | 1.314 | 1 | 2 |
| 1.314 | 1 | 3 | ||
| 1.314 | 1 | 4 | ||
| NO3 | Nitrogen trioxide | 1.464 | 1 | 2 |
| 1.256 | 1 | 3 | ||
| 1.256 | 1 | 4 | ||
| NO3+ | nitrogen trioxide cation | 1.358 | 1 | 2 |
| 1.358 | 1 | 3 | ||
| 1.358 | 1 | 4 | ||
| FNO2 | Nitryl fluoride | 1.229 | 1 | 3 |
| 1.229 | 1 | 4 | ||
| FONO | Nitrosyl hypofluorite | 1.189 | 3 | 4 |
| 1.796 | 2 | 3 | ||
| ClONO | chlorine nitrite | 1.194 | 3 | 4 |
| 1.736 | 2 | 3 | ||
| BrONO | Bromine nitrite | 1.193 | 3 | 4 |
| 1.741 | 2 | 3 | ||
| HNO3 | Nitric acid | 1.496 | 1 | 2 |
| 1.262 | 1 | 3 | ||
| 1.253 | 1 | 4 | ||
| H2NO3+ | Nitric Acid, Protonated | 1.256 | 1 | 2 |
| 1.348 | 1 | 3 | ||
| 1.348 | 1 | 4 | ||
| NH2NO2 | nitramide | 1.277 | 2 | 3 |
| 1.277 | 2 | 4 | ||
| CH3NO2 | Methane, nitro- | 1.285 | 2 | 6 |
| 1.285 | 2 | 7 | ||
| CH3ONO | Methyl nitrite | 1.246 | 6 | 7 |
| 1.482 | 2 | 6 | ||
| CH3CHNOH | Acetaldoxime | 1.503 | 3 | 4 |
| N2O3 | Dinitrogen trioxide | 1.220 | 1 | 3 |
| 1.264 | 2 | 4 | ||
| 1.259 | 2 | 5 | ||
| ONONO | Nitrosyl nitrite | 1.207 | 2 | 4 |
| 1.207 | 3 | 5 | ||
| 1.667 | 1 | 2 | ||
| 1.667 | 1 | 3 | ||
| ClONO2 | Chlorine nitrate | 1.229 | 3 | 4 |
| 1.235 | 3 | 5 | ||
| 1.761 | 2 | 3 | ||
| BrONO2 | Bromine nitrate | 1.241 | 3 | 4 |
| 1.235 | 3 | 5 | ||
| 1.677 | 2 | 3 | ||
| HOONO2 | peroxy nitric acid | 1.741 | 1 | 2 |
| 1.238 | 1 | 4 | ||
| 1.232 | 1 | 5 | ||
| C2H2N2O | Furazan | 1.470 | 1 | 2 |
| 1.470 | 1 | 3 | ||
| C3H3NO | Isoxazole | 1.483 | 4 | 5 |
| C2H5NO3 | Nitric acid, ethyl ester | 1.485 | 1 | 2 |
| 1.259 | 1 | 3 | ||
| 1.264 | 1 | 4 | ||
| C2H6N2O2 | (E)-Azodioxymethane | 1.303 | 1 | 3 |
| 1.303 | 2 | 4 | ||
| C3H7ONO | Propyl nitrite | 1.231 | 5 | 6 |
| 1.438 | 4 | 5 | ||
| C6H5NO | nitrosobenzene | 1.292 | 7 | 8 |