| |
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 | |
TPSSh/cc-pVTZ
| 5 | |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|||||||||||||
| 4 | |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|||||||||||||
| 3 | |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|||||||||||||
| 2 | |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|||||||||||||
| 1 | |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
||||||||||||||
| 0 | |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
||||||||||||||||||||
| 1.36 | 1.38 | 1.40 | 1.42 | 1.44 | 1.46 | 1.48 | 1.50 | 1.52 | 1.54 | 1.56 | 1.58 | ||||||||||||||||||||||||||
| bond lengths (Å) | |||||||||||||||||||||||||||||||||||||
| Average bond length | Standard deviation |
|---|---|
| 1.466 | 0.066 |
| Species | Name | Bond Length (Å) | |
|---|---|---|---|
| Lowest value | CH2BH | methyleneborane | 1.377 |
| Highest value | CH3BH2 | methylborane | 1.555 |
| Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
|---|---|---|---|---|
| BC- | boron monocarbide anion | 1.407 | 1 | 2 |
| BC | boron monocarbide | 1.485 | 1 | 2 |
| BC+ | boron monocarbide cation | 1.456 | 1 | 2 |
| CH2BH | methyleneborane | 1.377 | 1 | 2 |
| CH3BH2 | methylborane | 1.555 | 1 | 2 |
| BH3CO | Borane carbonyl | 1.526 | 1 | 2 |
| CH3BO | Borane, methyloxo- | 1.534 | 1 | 2 |
| CH2BOH | hydroxy(methylene)borane | 1.386 | 1 | 2 |