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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/Sadlej_pVTZ
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| 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 |
|---|---|
| 1.461 | 0.086 |
| Species | Name | Bond Length (Å) | |
|---|---|---|---|
| Lowest value | HCCF | Fluoroacetylene | 1.222 |
| Highest value | C6H14 | Hexane | 1.538 |
| Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
|---|---|---|---|---|
| C2H2 | Acetylene | 1.233 | 1 | 2 |
| C2H4 | Ethylene | 1.347 | 1 | 2 |
| C2H6 | Ethane | 1.526 | 1 | 2 |
| HCCF | Fluoroacetylene | 1.222 | 1 | 2 |
| CH2CCH2 | allene | 1.323 | 1 | 2 |
| 1.323 | 1 | 3 | ||
| CH3CHO | Acetaldehyde | 1.504 | 1 | 2 |
| C3H6 | Cyclopropane | 1.514 | 1 | 2 |
| 1.514 | 1 | 3 | ||
| 1.514 | 2 | 3 | ||
| CH3CH2OH | Ethanol | 1.514 | 1 | 2 |
| C3H8 | Propane | 1.526 | 1 | 2 |
| 1.526 | 1 | 3 | ||
| C2H4F2 | 1,2-difluoroethane | 1.503 | 1 | 2 |
| CH3COCH3 | Acetone | 1.514 | 1 | 3 |
| 1.514 | 1 | 4 | ||
| CH3CH2CH2CH3 | Butane | 1.526 | 1 | 2 |
| 1.526 | 1 | 3 | ||
| 1.526 | 2 | 4 | ||
| C5H12 | Pentane | 1.525 | 1 | 2 |
| 1.525 | 1 | 3 | ||
| 1.526 | 2 | 4 | ||
| 1.526 | 3 | 5 | ||
| C5H5N | Pyridine | 1.401 | 2 | 5 |
| 1.401 | 2 | 6 | ||
| 1.406 | 3 | 5 | ||
| 1.406 | 4 | 6 | ||
| C6H14 | Hexane | 1.538 | 1 | 6 |
| 1.538 | 2 | 5 | ||
| 1.533 | 3 | 4 | ||
| 1.535 | 3 | 6 | ||
| 1.535 | 4 | 5 | ||
| C6H5F | Fluorobenzene | 1.408 | 2 | 3 |
| 1.408 | 2 | 4 | ||
| 1.405 | 3 | 5 | ||
| 1.405 | 4 | 6 | ||
| 1.404 | 5 | 7 | ||
| 1.404 | 6 | 7 |