Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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MP2=FULL/6-311G*
5 | |||||||||||||||||||||||||||||||||||||
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2 | |||||||||||||||||||||||||||||||||||||
1 | |||||||||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||||||||
1.60 | 1.61 | 1.62 | 1.63 | 1.64 | 1.65 | 1.66 | 1.67 | 1.68 | 1.69 | 1.70 | 1.71 | ||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.629 | 0.038 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HBS | hydrogen boron sulfide | 1.604 |
Highest value | BS- | boron monosulfide anion | 1.695 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
BS- | boron monosulfide anion | 1.695 | 1 | 2 |
BS | boron sulfide | 1.613 | 1 | 2 |
BS+ | boron monosulfide cation | 1.606 | 1 | 2 |
HBS | hydrogen boron sulfide | 1.604 | 1 | 3 |