Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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HF/cc-pVQZ
12 | |||||||||||||||||||||||||
10 | |||||||||||||||||||||||||
8 | |||||||||||||||||||||||||
6 | |||||||||||||||||||||||||
4 | |||||||||||||||||||||||||
2 | |||||||||||||||||||||||||
0 | |||||||||||||||||||||||||
1.35 | 1.40 | 1.45 | 1.50 | 1.55 | 1.60 | 1.65 | 1.70 | ||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.434 | 0.059 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | SO2+ | Sulfur dioxide cation | 1.380 |
Highest value | HOSH | hydrogen thioperoxide | 1.631 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
SO- | sulfur monoxide anion | 1.546 | 1 | 2 |
SO | Sulfur monoxide | 1.445 | 1 | 2 |
SO+ | sulfur monoxide cation | 1.436 | 1 | 2 |
HSO+ | Sulfur Monoxide, S-protonated | 1.396 | 1 | 2 |
SOH+ | Sulfur Monoxide, protonated | 1.507 | 1 | 2 |
HOSH | hydrogen thioperoxide | 1.631 | 1 | 2 |
SO2- | Sulfur dioxide anion | 1.473 | 1 | 2 |
1.473 | 1 | 3 | ||
SO2 | Sulfur dioxide | 1.397 | 1 | 2 |
1.397 | 1 | 3 | ||
SO2+ | Sulfur dioxide cation | 1.380 | 1 | 2 |
1.380 | 1 | 3 | ||
SSO | Disulfur monoxide | 1.417 | 1 | 2 |
NSO | sulfinyl amidogen | 1.437 | 1 | 3 |
ClSO | Sulfur chloride oxide | 1.435 | 2 | 3 |
SO3- | Sulfur trioxide anion | 1.442 | 1 | 2 |
1.442 | 1 | 3 | ||
1.442 | 1 | 4 | ||
SO3 | Sulfur trioxide | 1.387 | 1 | 2 |
1.387 | 1 | 3 | ||
1.387 | 1 | 4 | ||
SO3+ | Sulfur trioxide cation | 1.382 | 1 | 2 |
1.382 | 1 | 3 | ||
1.382 | 1 | 4 | ||
CH3SOCH3 | Dimethyl sulfoxide | 1.463 | 1 | 2 |