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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 | |
MP4=FULL/daug-cc-pVTZ
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| 1.44 | 1.46 | 1.48 | 1.50 | 1.52 | 1.54 | 1.56 | 1.58 | 1.60 | 1.62 | 1.64 | 1.66 | 1.68 | ||||||||||||||||||||||||||||
| bond lengths (Å) | ||||||||||||||||||||||||||||||||||||||||
| Average bond length | Standard deviation |
|---|---|
| 1.490 | 0.079 |
| Species | Name | Bond Length (Å) | |
|---|---|---|---|
| Lowest value | SO3 | Sulfur trioxide | 1.450 |
| Highest value | HOSH | hydrogen thioperoxide | 1.681 |
| Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
|---|---|---|---|---|
| SO+ | sulfur monoxide cation | 1.466 | 1 | 2 |
| HSO+ | Sulfur Monoxide, S-protonated | 1.470 | 1 | 2 |
| HOSH | hydrogen thioperoxide | 1.681 | 1 | 2 |
| NSO | sulfinyl amidogen | 1.463 | 1 | 3 |
| SO3 | Sulfur trioxide | 1.450 | 1 | 2 |
| 1.450 | 1 | 3 | ||
| 1.450 | 1 | 4 |