Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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HF/cc-pVQZ
5 | |||||||||||||||||||||||||
4 | |||||||||||||||||||||||||
3 | |||||||||||||||||||||||||
2 | |||||||||||||||||||||||||
1 | |||||||||||||||||||||||||
0 | |||||||||||||||||||||||||
1.35 | 1.40 | 1.45 | 1.50 | 1.55 | 1.60 | 1.65 | 1.70 | ||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.484 | 0.094 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | CH2BH | methyleneborane | 1.372 |
Highest value | BH3CO | Borane carbonyl | 1.613 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
BC | boron monocarbide | 1.429 | 1 | 2 |
CH2BH | methyleneborane | 1.372 | 1 | 2 |
CH3BH2 | methylborane | 1.567 | 1 | 2 |
BH3CO | Borane carbonyl | 1.613 | 1 | 2 |
CH3BO | Borane, methyloxo- | 1.541 | 1 | 2 |
CH2BOH | hydroxy(methylene)borane | 1.380 | 1 | 2 |