Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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ROMP2/6-31G(2df,p)
10 | |||||||||||||||||||||||||||||||||||||
8 | |||||||||||||||||||||||||||||||||||||
6 | |||||||||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||||||||
1.44 | 1.46 | 1.48 | 1.50 | 1.52 | 1.54 | 1.56 | 1.58 | 1.60 | 1.62 | 1.64 | 1.66 | ||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.485 | 0.042 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HSO3 | Hydroxysulfonyl radical | 1.448 |
Highest value | HSO3 | Hydroxysulfonyl radical | 1.627 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
SO | Sulfur monoxide | 1.520 | 1 | 2 |
SOH+ | Sulfur Monoxide, protonated | 1.539 | 1 | 2 |
SO2- | Sulfur dioxide anion | 1.518 | 1 | 2 |
1.518 | 1 | 3 | ||
SO2 | Sulfur dioxide | 1.452 | 1 | 2 |
1.452 | 1 | 3 | ||
SO2+ | Sulfur dioxide cation | 1.465 | 1 | 2 |
1.465 | 1 | 3 | ||
NSO | sulfinyl amidogen | 1.467 | 1 | 3 |
ClSO | Sulfur chloride oxide | 1.465 | 2 | 3 |
SO3- | Sulfur trioxide anion | 1.484 | 1 | 2 |
1.484 | 1 | 3 | ||
1.484 | 1 | 4 | ||
SO3+ | Sulfur trioxide cation | 1.460 | 1 | 2 |
1.460 | 1 | 3 | ||
1.460 | 1 | 4 | ||
HSO3 | Hydroxysulfonyl radical | 1.627 | 1 | 2 |
1.455 | 1 | 3 | ||
1.448 | 1 | 4 |