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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 | |
CCSD(T)/cc-pCVTZ
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| 1.42 | 1.44 | 1.46 | 1.48 | 1.50 | 1.52 | 1.54 | 1.56 | 1.58 | 1.60 | 1.62 | ||||||||||||||||||||||||
| bond lengths (Å) | ||||||||||||||||||||||||||||||||||
| Average bond length | Standard deviation |
|---|---|
| 1.466 | 0.057 |
| Species | Name | Bond Length (Å) | |
|---|---|---|---|
| Lowest value | H2SO4 | Sulfuric acid | 1.420 |
| Highest value | H2SO4 | Sulfuric acid | 1.586 |
| Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
|---|---|---|---|---|
| SO | Sulfur monoxide | 1.491 | 1 | 2 |
| SO2 | Sulfur dioxide | 1.440 | 1 | 2 |
| 1.440 | 1 | 3 | ||
| NSO | sulfinyl amidogen | 1.458 | 1 | 3 |
| ClSO | Sulfur chloride oxide | 1.468 | 2 | 3 |
| SO3 | Sulfur trioxide | 1.427 | 1 | 2 |
| 1.427 | 1 | 3 | ||
| 1.427 | 1 | 4 | ||
| H2SO4 | Sulfuric acid | 1.420 | 1 | 2 |
| 1.420 | 1 | 3 | ||
| 1.586 | 1 | 4 | ||
| 1.586 | 1 | 5 |