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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 | |
ROMP2/6-311+G(3df,2p)
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| 1.25 | 1.30 | 1.35 | 1.40 | 1.45 | 1.50 | 1.55 | 1.60 | 1.65 | 1.70 | 1.75 | ||||||||||||||||||||||||
| bond lengths (Å) | ||||||||||||||||||||||||||||||||||
| Average bond length | Standard deviation |
|---|---|
| 1.394 | 0.095 |
| Species | Name | Bond Length (Å) | |
|---|---|---|---|
| Lowest value | C2H2+ | acetylene cation | 1.251 |
| Highest value | HCNCH2+ | 2H-Azirine cation | 1.661 |
| Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
|---|---|---|---|---|
| C2H2+ | acetylene cation | 1.251 | 1 | 2 |
| C2H3 | vinyl | 1.310 | 1 | 2 |
| C2H4+ | Ethylene cation | 1.410 | 1 | 2 |
| C3 | carbon trimer | 1.298 | 1 | 2 |
| 1.298 | 1 | 3 | ||
| HCCO | ketenyl radical | 1.301 | 1 | 2 |
| CH3CN- | acetonitrile anion | 1.462 | 1 | 2 |
| HCNCH2+ | 2H-Azirine cation | 1.661 | 2 | 3 |
| CH2CHF | Ethene, fluoro- | 1.323 | 1 | 2 |
| CH3CHO+ | acetaldehyde cation | 1.492 | 1 | 2 |
| CH2CH2Cl | 2-chloroethyl radical | 1.469 | 1 | 2 |
| C4 | Carbon tetramer | 1.293 | 1 | 2 |
| 1.316 | 1 | 3 | ||
| 1.316 | 2 | 4 | ||
| C2H2O2 | Ethanedial | 1.516 | 1 | 2 |
| C2H4F2 | 1,2-difluoroethane | 1.512 | 1 | 2 |
| C6H5CHO | benzaldehyde | 1.398 | 1 | 2 |
| 1.389 | 2 | 3 | ||
| 1.397 | 3 | 4 | ||
| 1.393 | 4 | 5 | ||
| 1.392 | 5 | 6 | ||
| 1.396 | 1 | 6 | ||
| 1.478 | 1 | 7 |