| |
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 | |
MP2/CEP-121G*
| 30 | |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
||||||||||
| 25 | |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|||||||||||
| 20 | |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
||||||||||||
| 15 | |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
||||||||||||
| 10 | |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|||||||||||||
| 5 | |
|
|
|
|
|
|
|
|
|
|
|
|
|
||||||||||||||
| 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 |
|---|---|
| 1.523 | 0.072 |
| Species | Name | Bond Length (Å) | |
|---|---|---|---|
| Lowest value | SO2F2 | Sulfuryl fluoride | 1.446 |
| Highest value | HSO4- | bisulfate anion | 1.722 |
| Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
|---|---|---|---|---|
| SO- | sulfur monoxide anion | 1.570 | 1 | 2 |
| SO | Sulfur monoxide | 1.533 | 1 | 2 |
| SO+ | sulfur monoxide cation | 1.488 | 1 | 2 |
| HSO+ | Sulfur Monoxide, S-protonated | 1.494 | 1 | 2 |
| SOH+ | Sulfur Monoxide, protonated | 1.576 | 1 | 2 |
| HOSH | hydrogen thioperoxide | 1.709 | 1 | 2 |
| SO2- | Sulfur dioxide anion | 1.560 | 1 | 2 |
| 1.560 | 1 | 3 | ||
| SO2 | Sulfur dioxide | 1.493 | 1 | 2 |
| 1.493 | 1 | 3 | ||
| SO2+ | Sulfur dioxide cation | 1.472 | 1 | 2 |
| 1.472 | 1 | 3 | ||
| SSO | Disulfur monoxide | 1.519 | 1 | 2 |
| NSO | sulfinyl amidogen | 1.482 | 1 | 3 |
| ClSO | Sulfur chloride oxide | 1.469 | 2 | 3 |
| SO2H+ | protonated sulfur dioxide | 1.575 | 1 | 2 |
| 1.465 | 1 | 3 | ||
| SO3- | Sulfur trioxide anion | 1.522 | 1 | 2 |
| 1.522 | 1 | 3 | ||
| 1.522 | 1 | 4 | ||
| SO3 | Sulfur trioxide | 1.473 | 1 | 2 |
| 1.473 | 1 | 3 | ||
| 1.473 | 1 | 4 | ||
| SO3+ | Sulfur trioxide cation | 1.485 | 1 | 2 |
| 1.485 | 1 | 3 | ||
| 1.485 | 1 | 4 | ||
| F2SO | Thionyl Fluoride | 1.456 | 1 | 2 |
| SOCl2 | thionyl chloride | 1.474 | 1 | 2 |
| HSO3 | Hydroxysulfonyl radical | 1.673 | 1 | 2 |
| 1.487 | 1 | 3 | ||
| 1.474 | 1 | 4 | ||
| H2SO3 | Sulfurous acid | 1.490 | 1 | 2 |
| 1.675 | 1 | 3 | ||
| 1.675 | 1 | 4 | ||
| CH3SOCH3 | Dimethyl sulfoxide | 1.532 | 1 | 2 |
| SO4-- | sulfate | 1.539 | 1 | 2 |
| 1.539 | 1 | 3 | ||
| 1.539 | 1 | 4 | ||
| 1.539 | 1 | 5 | ||
| SO2F2 | Sulfuryl fluoride | 1.446 | 1 | 2 |
| 1.446 | 1 | 3 | ||
| SO2Cl2 | Sulfuryl chloride | 1.460 | 1 | 2 |
| 1.460 | 1 | 3 | ||
| HSO4- | bisulfate anion | 1.722 | 1 | 2 |
| 1.486 | 1 | 3 | ||
| 1.496 | 1 | 4 | ||
| 1.496 | 1 | 5 | ||
| HSO3F | Fluorosulfonic acid | 1.620 | 1 | 3 |
| 1.456 | 3 | 5 | ||
| 1.447 | 3 | 6 | ||
| H2SO4 | Sulfuric acid | 1.458 | 1 | 2 |
| 1.458 | 1 | 3 | ||
| 1.640 | 1 | 4 | ||
| 1.640 | 1 | 5 | ||
| CH3SO2NH2 | methanesulfonamide | 1.479 | 2 | 4 |
| 1.479 | 2 | 5 | ||
| C2H6O2S | Dimethyl sulfone | 1.485 | 1 | 2 |
| 1.485 | 1 | 3 | ||
| MgSO4 | Magnesium Sulfate | 1.645 | 2 | 3 |
| 1.645 | 2 | 4 | ||
| 1.471 | 2 | 5 | ||
| 1.471 | 2 | 6 | ||
| SOF4 | Sulfur tetrafluoride oxide | 1.449 | 1 | 2 |
| C3H4O2S | 2H-Thiete-1,1-dioxide | 1.480 | 1 | 2 |
| 1.480 | 1 | 3 | ||
| C2H6O3S | Sulfurous acid, dimethyl ester | 1.488 | 1 | 2 |
| 1.678 | 1 | 3 | ||
| 1.678 | 1 | 4 | ||
| C4H6OS | Vinyl sulfoxide | 1.529 | 1 | 2 |
| C3H8O2S | (Methylsulfonyl)ethane | 1.488 | 12 | 13 |
| 1.487 | 12 | 14 | ||
| C4H10OS | Diethyl sulfoxide | 1.537 | 14 | 15 |