Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B2PLYP=FULLultrafine/cc-pVDZ
12 | ||||||||||||||||||||||||||||||||||||||||
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 | 1.68 | ||||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.517 | 0.062 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | SO2F2 | Sulfuryl fluoride | 1.447 |
Highest value | SOH | Sulfur Hydroxide | 1.672 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
SO- | sulfur monoxide anion | 1.642 | 1 | 2 |
SO | Sulfur monoxide | 1.535 | 1 | 2 |
SO+ | sulfur monoxide cation | 1.456 | 1 | 2 |
HSO+ | Sulfur Monoxide, S-protonated | 1.485 | 1 | 2 |
SOH | Sulfur Hydroxide | 1.672 | 1 | 2 |
SOH+ | Sulfur Monoxide, protonated | 1.576 | 1 | 2 |
SO2- | Sulfur dioxide anion | 1.567 | 1 | 2 |
1.567 | 1 | 3 | ||
SO2 | Sulfur dioxide | 1.489 | 1 | 2 |
1.489 | 1 | 3 | ||
SO2+ | Sulfur dioxide cation | 1.481 | 1 | 2 |
1.481 | 1 | 3 | ||
SSO | Disulfur monoxide | 1.512 | 1 | 2 |
NSO | sulfinyl amidogen | 1.500 | 1 | 3 |
SO3- | Sulfur trioxide anion | 1.531 | 1 | 2 |
1.531 | 1 | 3 | ||
1.531 | 1 | 4 | ||
SO3 | Sulfur trioxide | 1.471 | 1 | 2 |
1.471 | 1 | 3 | ||
1.471 | 1 | 4 | ||
SO3+ | Sulfur trioxide cation | 1.481 | 1 | 2 |
1.481 | 1 | 3 | ||
1.481 | 1 | 4 | ||
CH3SOCH3 | Dimethyl sulfoxide | 1.529 | 1 | 2 |
SO2F2 | Sulfuryl fluoride | 1.447 | 1 | 2 |
1.447 | 1 | 3 | ||
H2SO4 | Sulfuric acid | 1.460 | 1 | 2 |
1.460 | 1 | 3 | ||
1.640 | 1 | 4 | ||
1.640 | 1 | 5 |