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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 | |
B3LYPultrafine/daug-cc-pVTZ
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| 1.40 | 1.45 | 1.50 | 1.55 | 1.60 | 1.65 | 1.70 | 1.75 | ||||||||||||||||||
| bond lengths (Å) | |||||||||||||||||||||||||
| Average bond length | Standard deviation |
|---|---|
| 1.484 | 0.066 |
| Species | Name | Bond Length (Å) | |
|---|---|---|---|
| Lowest value | SO+ | sulfur monoxide cation | 1.431 |
| Highest value | HOSH | hydrogen thioperoxide | 1.684 |
| Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
|---|---|---|---|---|
| SO | Sulfur monoxide | 1.499 | 1 | 2 |
| SO+ | sulfur monoxide cation | 1.431 | 1 | 2 |
| HSO+ | Sulfur Monoxide, S-protonated | 1.449 | 1 | 2 |
| SOH+ | Sulfur Monoxide, protonated | 1.549 | 1 | 2 |
| HOSH | hydrogen thioperoxide | 1.684 | 1 | 2 |
| SO2 | Sulfur dioxide | 1.451 | 1 | 2 |
| 1.451 | 1 | 3 | ||
| SSO | Disulfur monoxide | 1.474 | 1 | 2 |
| NSO | sulfinyl amidogen | 1.474 | 1 | 3 |
| SO3 | Sulfur trioxide | 1.440 | 1 | 2 |
| 1.440 | 1 | 3 | ||
| 1.440 | 1 | 4 | ||
| CH3SOCH3 | Dimethyl sulfoxide | 1.505 | 1 | 2 |