| |
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/aug-cc-pV(T+d)Z
| 5 | |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|||||||||||
| 4 | |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|||||||||||
| 3 | |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
||||||||||||
| 2 | |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|||||||||||||
| 1 | |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|||||||||||||
| 0 | |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
||||||||||||||
| 1.42 | 1.43 | 1.44 | 1.45 | 1.46 | 1.47 | 1.48 | 1.49 | 1.50 | 1.51 | ||||||||||||||||||||||
| bond lengths (Å) | |||||||||||||||||||||||||||||||
| Average bond length | Standard deviation |
|---|---|
| 1.447 | 0.019 |
| Species | Name | Bond Length (Å) | |
|---|---|---|---|
| Lowest value | F2SO | Thionyl Fluoride | 1.427 |
| Highest value | SO | Sulfur monoxide | 1.492 |
| Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
|---|---|---|---|---|
| SO | Sulfur monoxide | 1.492 | 1 | 2 |
| SO2 | Sulfur dioxide | 1.451 | 1 | 2 |
| 1.451 | 1 | 3 | ||
| ClSO | Sulfur chloride oxide | 1.451 | 2 | 3 |
| SO3 | Sulfur trioxide | 1.434 | 1 | 2 |
| 1.434 | 1 | 3 | ||
| 1.434 | 1 | 4 | ||
| F2SO | Thionyl Fluoride | 1.427 | 1 | 2 |