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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 | |
B97D3/Def2TZVPP
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| 1.16 | 1.18 | 1.20 | 1.22 | 1.24 | 1.26 | 1.28 | 1.30 | 1.32 | 1.34 | 1.36 | 1.38 | ||||||||||||||||||||||||||
| bond lengths (Å) | |||||||||||||||||||||||||||||||||||||
| Average bond length | Standard deviation |
|---|---|
| 1.251 | 0.065 |
| Species | Name | Bond Length (Å) | |
|---|---|---|---|
| Lowest value | HBNH | Boranimine | 1.174 |
| Highest value | B5H9 | pentaborane9 | 1.352 |
| Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
|---|---|---|---|---|
| BH4- | borohydride anion | 1.246 | 1 | 2 |
| 1.246 | 1 | 3 | ||
| 1.246 | 1 | 4 | ||
| 1.246 | 1 | 5 | ||
| HBO | Boron hydride oxide | 1.176 | 1 | 2 |
| HBS | hydrogen boron sulfide | 1.178 | 1 | 2 |
| HBBH | Diborane(2) | 1.180 | 1 | 3 |
| 1.180 | 2 | 4 | ||
| HBNH | Boranimine | 1.174 | 1 | 3 |
| BH2NH2 | Boranamine | 1.200 | 1 | 3 |
| 1.200 | 1 | 4 | ||
| B2H6 | Diborane | 1.323 | 1 | 3 |
| 1.323 | 2 | 3 | ||
| 1.323 | 2 | 4 | ||
| 1.323 | 1 | 4 | ||
| 1.194 | 1 | 5 | ||
| 1.194 | 1 | 6 | ||
| 1.194 | 2 | 7 | ||
| 1.194 | 2 | 8 | ||
| B2H6+ | Diborane cation | 1.253 | 1 | 3 |
| 1.305 | 1 | 4 | ||
| 1.347 | 2 | 4 | ||
| 1.194 | 2 | 5 | ||
| 1.347 | 2 | 6 | ||
| 1.305 | 1 | 6 | ||
| 1.235 | 1 | 7 | ||
| 1.247 | 2 | 8 | ||
| BH3NH3 | borane ammonia | 1.215 | 1 | 3 |
| 1.215 | 1 | 4 | ||
| 1.215 | 1 | 5 | ||
| BH3PH3 | borane phosphine | 1.213 | 1 | 3 |
| 1.213 | 1 | 4 | ||
| 1.213 | 1 | 5 | ||
| BH3CO | Borane carbonyl | 1.215 | 1 | 4 |
| 1.215 | 1 | 5 | ||
| 1.215 | 1 | 6 | ||
| B5H9 | pentaborane9 | 1.187 | 3 | 7 |
| 1.187 | 4 | 8 | ||
| 1.187 | 5 | 9 | ||
| 1.187 | 6 | 10 | ||
| 1.352 | 4 | 11 | ||
| 1.352 | 3 | 11 | ||
| 1.352 | 4 | 12 | ||
| 1.352 | 5 | 12 | ||
| 1.352 | 5 | 13 | ||
| 1.352 | 6 | 13 | ||
| 1.352 | 6 | 14 | ||
| 1.352 | 3 | 14 |