Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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ROHF/aug-cc-pVTZ
5 | ||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||
1.18 | 1.19 | 1.20 | 1.21 | 1.22 | 1.23 | 1.24 | 1.25 | 1.26 | ||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.224 | 0.030 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | BO | boron monoxide | 1.181 |
Highest value | BO2+ | Boron dioxide cation | 1.246 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
BO | boron monoxide | 1.181 | 1 | 2 |
BO2+ | Boron dioxide cation | 1.246 | 1 | 2 |
1.246 | 1 | 3 |