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 |
ROHF/aug-cc-pVDZ
5 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
1.40 | 1.42 | 1.44 | 1.46 | 1.48 | 1.50 | 1.52 | 1.54 | 1.56 | 1.58 | 1.60 | 1.62 | 1.64 | ||||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.472 | 0.063 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | SO+ | sulfur monoxide cation | 1.403 |
Highest value | HSO3 | Hydroxysulfonyl radical | 1.625 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
SO | Sulfur monoxide | 1.480 | 1 | 2 |
SO+ | sulfur monoxide cation | 1.403 | 1 | 2 |
SOH+ | Sulfur Monoxide, protonated | 1.549 | 1 | 2 |
SO2- | Sulfur dioxide anion | 1.514 | 1 | 2 |
1.514 | 1 | 3 | ||
SO2 | Sulfur dioxide | 1.434 | 1 | 2 |
1.434 | 1 | 3 | ||
SO2+ | Sulfur dioxide cation | 1.408 | 1 | 2 |
1.408 | 1 | 3 | ||
NSO | sulfinyl amidogen | 1.457 | 1 | 3 |
ClSO | Sulfur chloride oxide | 1.469 | 2 | 3 |
SO3- | Sulfur trioxide anion | 1.481 | 1 | 2 |
1.481 | 1 | 3 | ||
1.481 | 1 | 4 | ||
SO3+ | Sulfur trioxide cation | 1.413 | 1 | 2 |
1.413 | 1 | 3 | ||
1.413 | 1 | 4 | ||
HSO3 | Hydroxysulfonyl radical | 1.612 | 1 | 2 |
1.463 | 1 | 3 | ||
1.625 | 1 | 4 |