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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/cc-pVTZ
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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 |
|---|---|
| 1.261 | 0.112 |
| Species | Name | Bond Length (Å) | |
|---|---|---|---|
| Lowest value | NO+ | nitric oxide cation | 1.079 |
| Highest value | ClONO2 | Chlorine nitrate | 1.544 |
| Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
|---|---|---|---|---|
| NO- | nitric oxide anion | 1.263 | 1 | 2 |
| NO | Nitric oxide | 1.136 | 1 | 2 |
| NO+ | nitric oxide cation | 1.079 | 1 | 2 |
| HNO | Nitrosyl hydride | 1.217 | 2 | 3 |
| HNO+ | Nitrosyl hydride cation | 1.098 | 2 | 3 |
| NOH | Hydroxyimidogen | 1.319 | 1 | 2 |
| NOH+ | O-protonated nitric oxide | 1.165 | 1 | 2 |
| H2NO | nitroxide | 1.256 | 1 | 2 |
| NH2OH | hydroxylamine | 1.436 | 1 | 2 |
| NH2OH+ | Hydroxylamine cation | 1.281 | 1 | 2 |
| NH3O | Ammonia Oxide | 1.348 | 1 | 2 |
| NH3OH+ | N-protonated hydroxylamine | 1.393 | 1 | 2 |
| NH2OH2+ | protonated hydroxylamine | 1.461 | 1 | 2 |
| N2O- | Nitrous oxide anion | 1.290 | 2 | 3 |
| N2O | Nitrous oxide | 1.176 | 2 | 3 |
| NO2- | Nitrogen dioxide anion | 1.262 | 1 | 2 |
| 1.262 | 1 | 3 | ||
| NO2 | Nitrogen dioxide | 1.197 | 1 | 2 |
| 1.197 | 1 | 3 | ||
| NO2+ | Nitrogen dioxide cation | 1.134 | 1 | 2 |
| 1.134 | 1 | 3 | ||
| CNO- | fulminate | 1.246 | 1 | 3 |
| SNO | Nitrogen oxide sulfide | 1.207 | 1 | 3 |
| FNO | Nitrosyl fluoride | 1.134 | 2 | 3 |
| ClNO | Nitrosyl chloride | 1.134 | 2 | 3 |
| BrNO | Nitrosyl bromide | 1.136 | 1 | 3 |
| HCNO | fulminic acid | 1.187 | 1 | 2 |
| NNOH+ | Nitrous Oxide, O-protonated | 1.254 | 2 | 3 |
| HNNO+ | Nitrous oxide, N-protonated | 1.141 | 2 | 3 |
| NH2NO | Nitrosamide | 1.219 | 1 | 2 |
| CH2NOH | formaldoxime | 1.392 | 2 | 3 |
| CH3NO | nitrosomethane | 1.215 | 2 | 3 |
| CNOH3 | 1,2-oxaziridine | 1.495 | 2 | 3 |
| NO3- | nitrate anion | 1.254 | 1 | 2 |
| 1.254 | 1 | 3 | ||
| 1.254 | 1 | 4 | ||
| NO3 | Nitrogen trioxide | 1.370 | 1 | 2 |
| 1.199 | 1 | 3 | ||
| 1.199 | 1 | 4 | ||
| NO3+ | nitrogen trioxide cation | 1.271 | 1 | 2 |
| 1.271 | 1 | 3 | ||
| 1.271 | 1 | 4 | ||
| FNO2 | Nitryl fluoride | 1.177 | 1 | 3 |
| 1.177 | 1 | 4 | ||
| FONO | Nitrosyl hypofluorite | 1.157 | 3 | 4 |
| 1.474 | 2 | 3 | ||
| ClNO2 | Nitryl chloride | 1.189 | 2 | 3 |
| 1.189 | 2 | 4 | ||
| ClONO | chlorine nitrite | 1.152 | 3 | 4 |
| 1.518 | 2 | 3 | ||
| BrONO | Bromine nitrite | 1.151 | 3 | 4 |
| 1.536 | 2 | 3 | ||
| HNO3 | Nitric acid | 1.399 | 1 | 2 |
| 1.208 | 1 | 3 | ||
| 1.197 | 1 | 4 | ||
| H2NO3+ | Nitric Acid, Protonated | 1.180 | 1 | 2 |
| 1.298 | 1 | 3 | ||
| 1.298 | 1 | 4 | ||
| NH2NO2 | nitramide | 1.217 | 2 | 3 |
| 1.217 | 2 | 4 | ||
| CH3NO2 | Methane, nitro- | 1.223 | 2 | 6 |
| 1.223 | 2 | 7 | ||
| CH3ONO | Methyl nitrite | 1.187 | 6 | 7 |
| 1.355 | 2 | 6 | ||
| CH3CHNOH | Acetaldoxime | 1.388 | 3 | 4 |
| N2O3 | Dinitrogen trioxide | 1.150 | 1 | 3 |
| 1.204 | 2 | 4 | ||
| 1.205 | 2 | 5 | ||
| ONONO | Nitrosyl nitrite | 1.162 | 2 | 4 |
| 1.162 | 3 | 5 | ||
| 1.489 | 1 | 2 | ||
| 1.489 | 1 | 3 | ||
| ClONO2 | Chlorine nitrate | 1.183 | 3 | 4 |
| 1.187 | 3 | 5 | ||
| 1.544 | 2 | 3 | ||
| BrONO2 | Bromine nitrate | 1.190 | 3 | 4 |
| 1.187 | 3 | 5 | ||
| 1.511 | 2 | 3 | ||
| HOONO2 | peroxy nitric acid | 1.514 | 1 | 2 |
| 1.191 | 1 | 4 | ||
| 1.188 | 1 | 5 | ||
| C2H2N2O | Furazan | 1.356 | 1 | 2 |
| 1.356 | 1 | 3 | ||
| C3H3NO | Isoxazole | 1.375 | 4 | 5 |
| CH3NO3 | Methyl nitrate | 1.209 | 1 | 2 |
| 1.203 | 1 | 3 | ||
| 1.358 | 1 | 4 | ||
| C2H5NO3 | Nitric acid, ethyl ester | 1.401 | 1 | 2 |
| 1.201 | 1 | 3 | ||
| 1.207 | 1 | 4 | ||
| C3H7ONO | Propyl nitrite | 1.186 | 5 | 6 |
| 1.381 | 4 | 5 | ||
| C6H5NO | nitrosobenzene | 1.224 | 7 | 8 |
| C6H5NO2 | Nitrobenzene | 1.218 | 7 | 8 |
| 1.218 | 7 | 9 |