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/6-31G*
5 | ||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||
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 |
---|---|
1.478 | 0.064 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | CH2BH | methyleneborane | 1.382 |
Highest value | CH3BH2 | methylborane | 1.556 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
BC- | boron monocarbide anion | 1.432 | 1 | 2 |
BC | boron monocarbide | 1.487 | 1 | 2 |
BC+ | boron monocarbide cation | 1.519 | 1 | 2 |
CH2BH | methyleneborane | 1.382 | 1 | 2 |
CH3BH2 | methylborane | 1.556 | 1 | 2 |
BH3CO | Borane carbonyl | 1.520 | 1 | 2 |
CH3BO | Borane, methyloxo- | 1.536 | 1 | 2 |
CH2BOH | hydroxy(methylene)borane | 1.389 | 1 | 2 |