Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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ROHF/6-31G
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1.55 | 1.60 | 1.65 | 1.70 | 1.75 | 1.80 | 1.85 | 1.90 | 1.95 | ||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.627 | 0.073 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | SO2+ | Sulfur dioxide cation | 1.554 |
Highest value | HSO3 | Hydroxysulfonyl radical | 1.872 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
SO | Sulfur monoxide | 1.583 | 1 | 2 |
SOH+ | Sulfur Monoxide, protonated | 1.642 | 1 | 2 |
SO2- | Sulfur dioxide anion | 1.643 | 1 | 2 |
1.643 | 1 | 3 | ||
SO2 | Sulfur dioxide | 1.555 | 1 | 2 |
1.555 | 1 | 3 | ||
SO2+ | Sulfur dioxide cation | 1.554 | 1 | 2 |
1.554 | 1 | 3 | ||
NSO | sulfinyl amidogen | 1.643 | 1 | 3 |
ClSO | Sulfur chloride oxide | 1.695 | 2 | 3 |
SO3- | Sulfur trioxide anion | 1.632 | 1 | 2 |
1.632 | 1 | 3 | ||
1.632 | 1 | 4 | ||
SO3+ | Sulfur trioxide cation | 1.581 | 1 | 2 |
1.581 | 1 | 3 | ||
1.581 | 1 | 4 | ||
HSO3 | Hydroxysulfonyl radical | 1.707 | 1 | 2 |
1.633 | 1 | 3 | ||
1.872 | 1 | 4 |