Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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CCSD/6-31G*
5 | ||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||
1.40 | 1.60 | 1.80 | 2.00 | 2.20 | 2.40 | 2.60 | 2.80 | 3.00 | ||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.729 | 0.531 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HBr | hydrogen bromide | 1.449 |
Highest value | HBr- | hydrogen bromide anion | 2.791 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
HBr- | hydrogen bromide anion | 2.791 | 1 | 2 |
HBr | hydrogen bromide | 1.449 | 1 | 2 |
HBr+ | hydrogen bromide cation | 1.474 | 1 | 2 |
H2Br+ | protonated hydrogen bromide | 1.464 | 1 | 2 |
1.464 | 1 | 3 |