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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 | |
ROMP2/6-31+G**
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| 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 | 0.098 |
| Species | Name | Bond Length (Å) | |
|---|---|---|---|
| Lowest value | HCO+ | Formyl cation | 1.132 |
| Highest value | CH3OO+ | methylperoxy cation | 1.522 |
| Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
|---|---|---|---|---|
| CO- | carbon monoxide anion | 1.203 | 1 | 2 |
| CO+ | carbon monoxide cation | 1.143 | 1 | 2 |
| HCO- | formyl anion | 1.262 | 1 | 3 |
| HCO | Formyl radical | 1.196 | 1 | 3 |
| HCO+ | Formyl cation | 1.132 | 1 | 3 |
| H2CO- | formaldehyde anion | 1.299 | 1 | 2 |
| H2CO+ | formaldehyde cation | 1.210 | 1 | 2 |
| CH3O+ | Methoxy cation | 1.314 | 1 | 2 |
| CH2OH | Hydroxymethyl radical | 1.374 | 1 | 2 |
| CH3OH- | Methyl alcohol anion | 1.419 | 1 | 2 |
| CH3OH+ | Methyl alcohol cation | 1.407 | 1 | 2 |
| CO2- | Carbon dioxide anion | 1.249 | 1 | 2 |
| 1.249 | 1 | 3 | ||
| CO2+ | Carbon dioxide cation | 1.197 | 1 | 2 |
| 1.197 | 1 | 3 | ||
| CCO | Dicarbon monoxide | 1.179 | 2 | 3 |
| NCO | isocyanato radical | 1.190 | 2 | 3 |
| OCS+ | Carbonyl sulfide cation | 1.155 | 1 | 2 |
| FCO | Carbonyl fluoride | 1.184 | 2 | 3 |
| ClCO | carbonyl monochloride | 1.177 | 2 | 3 |
| HCOO | formate neutral radical | 1.214 | 1 | 3 |
| 1.340 | 1 | 4 | ||
| HCCO | ketenyl radical | 1.192 | 1 | 3 |
| HFCO+ | formyl fluoride cation | 1.257 | 1 | 2 |
| CH3OO+ | methylperoxy cation | 1.522 | 1 | 2 |
| CH2CHO | Vinyloxy radical | 1.246 | 1 | 4 |
| CH2OOH | CH2OOH radical | 1.373 | 1 | 2 |
| CH3CHO+ | acetaldehyde cation | 1.218 | 1 | 3 |
| CH3CH2O | Ethoxy radical | 1.394 | 2 | 3 |
| CH3CHOH | 1-hydroxy-ethyl radical | 1.383 | 1 | 3 |
| CH2CH2OH | 2-hydroxy ethyl radical | 1.447 | 1 | 2 |
| CH3OCH2 | methoxymethyl radical | 1.429 | 1 | 2 |
| 1.363 | 1 | 3 | ||
| CF2O+ | Carbonic difluoride cation | 1.280 | 1 | 2 |
| C2H2O2 | Ethanedial | 1.226 | 1 | 5 |
| 1.226 | 2 | 6 | ||
| CH3COCH2 | Acetonyl radical | 1.246 | 1 | 2 |
| C2H5OO | ethylperoxy radical | 1.467 | 2 | 3 |
| CH3COCH3- | acetone anion | 1.300 | 1 | 2 |
| C6H5CHO | benzaldehyde | 1.230 | 7 | 8 |