Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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PBE1PBE/aug-cc-pVTZ
5 | |||||||||||||||||||||||||
4 | |||||||||||||||||||||||||
3 | |||||||||||||||||||||||||
2 | |||||||||||||||||||||||||
1 | |||||||||||||||||||||||||
0 | |||||||||||||||||||||||||
1.89 | 1.89 | 1.90 | 1.90 | 1.90 | 1.90 | 1.90 | 1.90 | ||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.897 | 0.001 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | BBr | Boron monobromide | 1.895 |
Highest value | BBr3 | Boron tribromide | 1.897 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
BBr | Boron monobromide | 1.895 | 1 | 2 |
BBr3 | Boron tribromide | 1.897 | 1 | 2 |
1.897 | 1 | 3 | ||
1.897 | 1 | 4 |