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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 | |
MP2=FULL/3-21G*
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| 1.38 | 1.40 | 1.42 | 1.44 | 1.46 | 1.48 | 1.50 | 1.52 | 1.54 | 1.56 | 1.58 | 1.60 | 1.62 | ||||||||||||||||||||||||||||
| bond lengths (Å) | ||||||||||||||||||||||||||||||||||||||||
| Average bond length | Standard deviation |
|---|---|
| 1.513 | 0.082 |
| Species | Name | Bond Length (Å) | |
|---|---|---|---|
| Lowest value | CH2BH | methyleneborane | 1.397 |
| Highest value | CH3BH2 | methylborane | 1.582 |
| Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
|---|---|---|---|---|
| BC | boron monocarbide | 1.575 | 1 | 2 |
| CH2BH | methyleneborane | 1.397 | 1 | 2 |
| CH3BH2 | methylborane | 1.582 | 1 | 2 |
| BH3CO | Borane carbonyl | 1.577 | 1 | 2 |
| CH3BO | Borane, methyloxo- | 1.547 | 1 | 2 |
| CH2BOH | hydroxy(methylene)borane | 1.398 | 1 | 2 |