Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Geometry > Calculated geometry > One type of bond |
CISD/6-311G*
25 | ||||||||||||||||||||||||||||
20 | ||||||||||||||||||||||||||||
15 | ||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||
5 | ||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||
1.35 | 1.40 | 1.45 | 1.50 | 1.55 | 1.60 | 1.65 | 1.70 | 1.75 | ||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.471 | 0.069 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | SO2F2 | Sulfuryl fluoride | 1.397 |
Highest value | HOSH | hydrogen thioperoxide | 1.672 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
SO- | sulfur monoxide anion | 1.589 | 1 | 2 |
SO | Sulfur monoxide | 1.490 | 1 | 2 |
SO+ | sulfur monoxide cation | 1.422 | 1 | 2 |
HSO+ | Sulfur Monoxide, S-protonated | 1.443 | 1 | 2 |
SOH+ | Sulfur Monoxide, protonated | 1.538 | 1 | 2 |
HOSH | hydrogen thioperoxide | 1.672 | 1 | 2 |
SO2- | Sulfur dioxide anion | 1.510 | 1 | 2 |
1.510 | 1 | 3 | ||
SO2 | Sulfur dioxide | 1.430 | 1 | 2 |
1.430 | 1 | 3 | ||
SO2+ | Sulfur dioxide cation | 1.415 | 1 | 2 |
1.415 | 1 | 3 | ||
SSO | Disulfur monoxide | 1.455 | 1 | 2 |
NSO | sulfinyl amidogen | 1.455 | 1 | 3 |
ClSO | Sulfur chloride oxide | 1.457 | 2 | 3 |
SO2H+ | protonated sulfur dioxide | 1.521 | 1 | 2 |
1.405 | 1 | 3 | ||
SO3- | Sulfur trioxide anion | 1.474 | 1 | 2 |
1.474 | 1 | 3 | ||
1.474 | 1 | 4 | ||
SO3 | Sulfur trioxide | 1.415 | 1 | 2 |
1.415 | 1 | 3 | ||
1.415 | 1 | 4 | ||
SO3+ | Sulfur trioxide cation | 1.411 | 1 | 2 |
1.411 | 1 | 3 | ||
1.411 | 1 | 4 | ||
F2SO | Thionyl Fluoride | 1.413 | 1 | 2 |
SOCl2 | thionyl chloride | 1.431 | 1 | 2 |
HSO3 | Hydroxysulfonyl radical | 1.606 | 1 | 2 |
1.440 | 1 | 3 | ||
1.431 | 1 | 4 | ||
H2SO3 | Sulfurous acid | 1.450 | 1 | 2 |
1.613 | 1 | 3 | ||
1.613 | 1 | 4 | ||
SO4-- | sulfate | 1.491 | 1 | 2 |
1.491 | 1 | 3 | ||
1.491 | 1 | 4 | ||
1.491 | 1 | 5 | ||
SO2F2 | Sulfuryl fluoride | 1.397 | 1 | 2 |
1.397 | 1 | 3 | ||
HSO4- | bisulfate anion | 1.643 | 1 | 2 |
1.440 | 1 | 3 | ||
1.450 | 1 | 4 | ||
1.450 | 1 | 5 | ||
CH3SO2NH2 | methanesulfonamide | 1.433 | 2 | 4 |
1.433 | 2 | 5 | ||
C2H6O2S | Dimethyl sulfone | 1.440 | 1 | 2 |
1.440 | 1 | 3 | ||
MgSO4 | Magnesium Sulfate | 1.579 | 2 | 3 |
1.579 | 2 | 4 | ||
1.426 | 2 | 5 | ||
1.426 | 2 | 6 | ||
SOF4 | Sulfur tetrafluoride oxide | 1.402 | 1 | 2 |