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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 | |
HF/daug-cc-pVTZ
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| 1.64 | 1.65 | 1.66 | 1.67 | 1.68 | 1.69 | 1.70 | 1.71 | 1.72 | 1.73 | ||||||||||||||||||||||
| bond lengths (Å) | |||||||||||||||||||||||||||||||
| Average bond length | Standard deviation |
|---|---|
| 1.670 | 0.023 |
| Species | Name | Bond Length (Å) | |
|---|---|---|---|
| Lowest value | AsF5 | Arsenic pentafluoride | 1.643 |
| Highest value | AsF | Arsenic monofluoride | 1.717 |
| Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
|---|---|---|---|---|
| AsF | Arsenic monofluoride | 1.717 | 1 | 2 |
| AsF3 | Arsenic trifluoride | 1.681 | 1 | 2 |
| 1.681 | 1 | 3 | ||
| 1.681 | 1 | 4 | ||
| AsF5 | Arsenic pentafluoride | 1.643 | 1 | 2 |
| 1.643 | 1 | 3 | ||
| 1.643 | 1 | 4 | ||
| 1.670 | 1 | 5 | ||
| 1.670 | 1 | 6 |