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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 | |
PBE1PBE/6-31+G**
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| 1.60 | 1.62 | 1.64 | 1.66 | 1.68 | 1.70 | 1.72 | 1.74 | 1.76 | 1.78 | ||||||||||||||||||||||
| bond lengths (Å) | |||||||||||||||||||||||||||||||
| Average bond length | Standard deviation |
|---|---|
| 1.633 | 0.056 |
| Species | Name | Bond Length (Å) | |
|---|---|---|---|
| Lowest value | H2SeO4 | Selenic acid | 1.601 |
| Highest value | H2SeO4 | Selenic acid | 1.755 |
| Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
|---|---|---|---|---|
| SeO | Selenium monoxide | 1.641 | 1 | 2 |
| SeO2 | Selenium dioxide | 1.612 | 1 | 2 |
| 1.612 | 1 | 3 | ||
| SeO2+ | Selenium dioxide cation | 1.606 | 1 | 2 |
| 1.606 | 1 | 3 | ||
| SeO3 | selenium trioxide | 1.602 | 1 | 2 |
| 1.602 | 1 | 3 | ||
| 1.602 | 1 | 4 | ||
| H2SeO4 | Selenic acid | 1.601 | 1 | 2 |
| 1.601 | 1 | 3 | ||
| 1.755 | 1 | 4 | ||
| 1.755 | 1 | 5 |