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/6-311+G(3df,2p)
5 | |||||||||||||||||||||||||
4 | |||||||||||||||||||||||||
3 | |||||||||||||||||||||||||
2 | |||||||||||||||||||||||||
1 | |||||||||||||||||||||||||
0 | |||||||||||||||||||||||||
1.00 | 1.50 | 2.00 | 2.50 | 3.00 | 3.50 | 4.00 | 4.50 | ||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
2.272 | 1.201 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HBr | hydrogen bromide | 1.408 |
Highest value | HBr- | hydrogen bromide anion | 3.971 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
HBr- | hydrogen bromide anion | 3.971 | 1 | 2 |
HBr | hydrogen bromide | 1.408 | 1 | 2 |
HBr+ | hydrogen bromide cation | 1.437 | 1 | 2 |