Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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QCISD/6-31+G**
25 | |||||||||||||||||||||||||
20 | |||||||||||||||||||||||||
15 | |||||||||||||||||||||||||
10 | |||||||||||||||||||||||||
5 | |||||||||||||||||||||||||
0 | |||||||||||||||||||||||||
1.40 | 1.45 | 1.50 | 1.55 | 1.60 | 1.65 | 1.70 | 1.75 | ||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.505 | 0.068 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | SO2F2 | Sulfuryl fluoride | 1.432 |
Highest value | HOSH | hydrogen thioperoxide | 1.699 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
SO- | sulfur monoxide anion | 1.619 | 1 | 2 |
SO | Sulfur monoxide | 1.513 | 1 | 2 |
SO+ | sulfur monoxide cation | 1.452 | 1 | 2 |
HSO+ | Sulfur Monoxide, S-protonated | 1.473 | 1 | 2 |
SOH+ | Sulfur Monoxide, protonated | 1.570 | 1 | 2 |
HOSH | hydrogen thioperoxide | 1.699 | 1 | 2 |
SO2- | Sulfur dioxide anion | 1.543 | 1 | 2 |
1.543 | 1 | 3 | ||
SO2 | Sulfur dioxide | 1.464 | 1 | 2 |
1.464 | 1 | 3 | ||
SO2+ | Sulfur dioxide cation | 1.458 | 1 | 2 |
1.458 | 1 | 3 | ||
SSO | Disulfur monoxide | 1.491 | 1 | 2 |
NSO | sulfinyl amidogen | 1.484 | 1 | 3 |
ClSO | Sulfur chloride oxide | 1.498 | 2 | 3 |
SO2H+ | protonated sulfur dioxide | 1.558 | 1 | 2 |
1.438 | 1 | 3 | ||
SO3- | Sulfur trioxide anion | 1.508 | 1 | 2 |
1.508 | 1 | 3 | ||
1.508 | 1 | 4 | ||
SO3 | Sulfur trioxide | 1.450 | 1 | 2 |
1.450 | 1 | 3 | ||
1.450 | 1 | 4 | ||
SO3+ | Sulfur trioxide cation | 1.454 | 1 | 2 |
1.454 | 1 | 3 | ||
1.454 | 1 | 4 | ||
F2SO | Thionyl Fluoride | 1.445 | 1 | 2 |
SOCl2 | thionyl chloride | 1.470 | 1 | 2 |
H2SO3 | Sulfurous acid | 1.481 | 1 | 2 |
1.653 | 1 | 3 | ||
1.653 | 1 | 4 | ||
SO4-- | sulfate | 1.527 | 1 | 2 |
1.527 | 1 | 3 | ||
1.527 | 1 | 4 | ||
1.527 | 1 | 5 | ||
SO2F2 | Sulfuryl fluoride | 1.432 | 1 | 2 |
1.432 | 1 | 3 | ||
HSO4- | bisulfate anion | 1.689 | 1 | 2 |
1.473 | 1 | 3 | ||
1.483 | 1 | 4 | ||
1.483 | 1 | 5 | ||
CH3SO2NH2 | methanesulfonamide | 1.465 | 2 | 4 |
1.465 | 2 | 5 | ||
C2H6O2S | Dimethyl sulfone | 1.472 | 1 | 2 |
1.472 | 1 | 3 | ||
MgSO4 | Magnesium Sulfate | 1.621 | 2 | 3 |
1.621 | 2 | 4 | ||
1.459 | 2 | 5 | ||
1.459 | 2 | 6 | ||
SOF4 | Sulfur tetrafluoride oxide | 1.436 | 1 | 2 |
C4H6OS | Vinyl sulfoxide | 1.521 | 1 | 2 |