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-pVTZ-PP
5 | |||||||||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||||||||
3 | |||||||||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||||||||
1 | |||||||||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||||||||
1.40 | 1.60 | 1.80 | 2.00 | 2.20 | 2.40 | 2.60 | 2.80 | 3.00 | 3.20 | 3.40 | 3.60 | ||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.805 | 0.760 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HBr | hydrogen bromide | 1.406 |
Highest value | HBr- | hydrogen bromide anion | 3.325 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
HBr- | hydrogen bromide anion | 3.325 | 1 | 2 |
HBr | hydrogen bromide | 1.406 | 1 | 2 |
HBr+ | hydrogen bromide cation | 1.436 | 1 | 2 |
H2Br+ | protonated hydrogen bromide | 1.428 | 1 | 2 |
1.428 | 1 | 3 |