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/6-311G**
6 | ||||||||||||||||||||||||||||||||||||||||
5 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
1.36 | 1.38 | 1.40 | 1.42 | 1.44 | 1.46 | 1.48 | 1.50 | 1.52 | 1.54 | 1.56 | 1.58 | 1.60 | ||||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.447 | 0.063 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | SO2+ | Sulfur dioxide cation | 1.380 |
Highest value | HSO3 | Hydroxysulfonyl radical | 1.592 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
SO | Sulfur monoxide | 1.461 | 1 | 2 |
SO+ | sulfur monoxide cation | 1.383 | 1 | 2 |
SOH+ | Sulfur Monoxide, protonated | 1.521 | 1 | 2 |
SO2- | Sulfur dioxide anion | 1.489 | 1 | 2 |
1.489 | 1 | 3 | ||
SO2 | Sulfur dioxide | 1.407 | 1 | 2 |
1.407 | 1 | 3 | ||
SO2+ | Sulfur dioxide cation | 1.380 | 1 | 2 |
1.380 | 1 | 3 | ||
NSO | sulfinyl amidogen | 1.427 | 1 | 3 |
ClSO | Sulfur chloride oxide | 1.460 | 2 | 3 |
SO3- | Sulfur trioxide anion | 1.455 | 1 | 2 |
1.455 | 1 | 3 | ||
1.455 | 1 | 4 | ||
SO3+ | Sulfur trioxide cation | 1.386 | 1 | 2 |
1.386 | 1 | 3 | ||
1.386 | 1 | 4 | ||
HSO3 | Hydroxysulfonyl radical | 1.590 | 1 | 2 |
1.434 | 1 | 3 | ||
1.592 | 1 | 4 |