Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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PBEPBE/TZVP
20 | ||||||||||||||||||||||||||||
15 | ||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||
5 | ||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||
1.45 | 1.50 | 1.55 | 1.60 | 1.65 | 1.70 | 1.75 | 1.80 | 1.85 | ||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.529 | 0.083 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | SO2F2 | Sulfuryl fluoride | 1.453 |
Highest value | HSO4- | bisulfate anion | 1.753 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
SO | Sulfur monoxide | 1.534 | 1 | 2 |
SO+ | sulfur monoxide cation | 1.463 | 1 | 2 |
HSO+ | Sulfur Monoxide, S-protonated | 1.480 | 1 | 2 |
SOH+ | Sulfur Monoxide, protonated | 1.577 | 1 | 2 |
HOSH | hydrogen thioperoxide | 1.715 | 1 | 2 |
SO2 | Sulfur dioxide | 1.490 | 1 | 2 |
1.490 | 1 | 3 | ||
SSO | Disulfur monoxide | 1.512 | 1 | 2 |
NSO | sulfinyl amidogen | 1.514 | 1 | 3 |
ClSO | Sulfur chloride oxide | 1.511 | 2 | 3 |
SO2H+ | protonated sulfur dioxide | 1.591 | 1 | 2 |
1.457 | 1 | 3 | ||
SO3 | Sulfur trioxide | 1.475 | 1 | 2 |
1.475 | 1 | 3 | ||
1.475 | 1 | 4 | ||
F2SO | Thionyl Fluoride | 1.464 | 1 | 2 |
H2SO3 | Sulfurous acid | 1.498 | 1 | 2 |
1.695 | 1 | 3 | ||
1.695 | 1 | 4 | ||
CH3SOCH3 | Dimethyl sulfoxide | 1.533 | 1 | 2 |
SO2F2 | Sulfuryl fluoride | 1.453 | 1 | 2 |
1.453 | 1 | 3 | ||
HSO4- | bisulfate anion | 1.753 | 1 | 2 |
1.496 | 1 | 3 | ||
1.506 | 1 | 4 | ||
1.506 | 1 | 5 | ||
CH3SO2NH2 | methanesulfonamide | 1.486 | 2 | 4 |
1.486 | 2 | 5 | ||
C2H6O2S | Dimethyl sulfone | 1.491 | 1 | 2 |
1.491 | 1 | 3 | ||
MgSO4 | Magnesium Sulfate | 1.665 | 2 | 3 |
1.665 | 2 | 4 | ||
1.479 | 2 | 5 | ||
1.479 | 2 | 6 | ||
SOF4 | Sulfur tetrafluoride oxide | 1.456 | 1 | 2 |