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=FULL/cc-pVDZ
14 | ||||||||||||||||||||||||||||
12 | ||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||
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0 | ||||||||||||||||||||||||||||
1.40 | 1.45 | 1.50 | 1.55 | 1.60 | 1.65 | 1.70 | 1.75 | 1.80 | ||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.529 | 0.080 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | SOF4 | Sulfur tetrafluoride oxide | 1.450 |
Highest value | HSO4- | bisulfate anion | 1.724 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
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 Monoxide, protonated | 1.576 | 1 | 2 |
HOSH | hydrogen thioperoxide | 1.707 | 1 | 2 |
SO2 | Sulfur dioxide | 1.489 | 1 | 2 |
1.489 | 1 | 3 | ||
SSO | Disulfur monoxide | 1.513 | 1 | 2 |
NSO | sulfinyl amidogen | 1.500 | 1 | 3 |
ClSO | Sulfur chloride oxide | 1.503 | 2 | 3 |
SO2H+ | protonated sulfur dioxide | 1.583 | 1 | 2 |
1.457 | 1 | 3 | ||
SO3 | Sulfur trioxide | 1.471 | 1 | 2 |
1.471 | 1 | 3 | ||
1.471 | 1 | 4 | ||
H2SO3 | Sulfurous acid | 1.492 | 1 | 2 |
1.677 | 1 | 3 | ||
1.677 | 1 | 4 | ||
CH3SOCH3 | Dimethyl sulfoxide | 1.529 | 1 | 2 |
HSO4- | bisulfate anion | 1.724 | 1 | 2 |
1.488 | 1 | 3 | ||
1.496 | 1 | 4 | ||
1.496 | 1 | 5 | ||
CH3SO2NH2 | methanesulfonamide | 1.480 | 2 | 4 |
1.480 | 2 | 5 | ||
C2H6O2S | Dimethyl sulfone | 1.484 | 1 | 2 |
1.484 | 1 | 3 | ||
MgSO4 | Magnesium Sulfate | 1.657 | 2 | 3 |
1.657 | 2 | 4 | ||
1.471 | 2 | 5 | ||
1.471 | 2 | 6 | ||
SOF4 | Sulfur tetrafluoride oxide | 1.450 | 1 | 2 |