| |
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 | |
QCISD(T)/aug-cc-pVTZ
| 7 | |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
||||||||||||
| 6 | |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|||||||||||||
| 5 | |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|||||||||||||
| 4 | |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
||||||||||||||
| 3 | |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|||||||||||||||
| 2 | |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|||||||||||||||||
| 1 | |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
||||||||||||||||||
| 0 | |
|
|
|
|
|
|
|
|
|
|
|
|
|
||||||||||||||||||||
| 1.42 | 1.44 | 1.46 | 1.48 | 1.50 | 1.52 | 1.54 | 1.56 | 1.58 | 1.60 | 1.62 | ||||||||||||||||||||||||
| bond lengths (Å) | ||||||||||||||||||||||||||||||||||
| Average bond length | Standard deviation |
|---|---|
| 1.478 | 0.043 |
| Species | Name | Bond Length (Å) | |
|---|---|---|---|
| Lowest value | SO2F2 | Sulfuryl fluoride | 1.422 |
| Highest value | SO- | sulfur monoxide anion | 1.594 |
| Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
|---|---|---|---|---|
| SO- | sulfur monoxide anion | 1.594 | 1 | 2 |
| SO | Sulfur monoxide | 1.503 | 1 | 2 |
| HSO+ | Sulfur Monoxide, S-protonated | 1.465 | 1 | 2 |
| SOH+ | Sulfur Monoxide, protonated | 1.556 | 1 | 2 |
| SO2- | Sulfur dioxide anion | 1.531 | 1 | 2 |
| 1.531 | 1 | 3 | ||
| SO2 | Sulfur dioxide | 1.457 | 1 | 2 |
| 1.457 | 1 | 3 | ||
| SO2+ | Sulfur dioxide cation | 1.452 | 1 | 2 |
| 1.452 | 1 | 3 | ||
| SSO | Disulfur monoxide | 1.483 | 1 | 2 |
| NSO | sulfinyl amidogen | 1.477 | 1 | 3 |
| ClSO | Sulfur chloride oxide | 1.483 | 2 | 3 |
| SO2H+ | protonated sulfur dioxide | 1.549 | 1 | 2 |
| 1.433 | 1 | 3 | ||
| SO3- | Sulfur trioxide anion | 1.492 | 1 | 2 |
| 1.492 | 1 | 3 | ||
| 1.492 | 1 | 4 | ||
| SO3 | Sulfur trioxide | 1.442 | 1 | 2 |
| 1.442 | 1 | 3 | ||
| 1.442 | 1 | 4 | ||
| F2SO | Thionyl Fluoride | 1.437 | 1 | 2 |
| SO2F2 | Sulfuryl fluoride | 1.422 | 1 | 2 |
| 1.422 | 1 | 3 | ||
| C2H6O2S | Dimethyl sulfone | 1.459 | 1 | 2 |
| 1.459 | 1 | 3 |