Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B3PW91/6-31G
5 | ||||||||||||||||||||||||||||||||||
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1 | ||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||
2.09 | 2.10 | 2.11 | 2.12 | 2.13 | 2.14 | 2.15 | 2.16 | 2.17 | 2.18 | 2.19 | ||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
2.131 | 0.035 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | AlS+ | aluminum monosulfide cation | 2.096 |
Highest value | AlS- | aluminum monosulfide anion | 2.179 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
AlS- | aluminum monosulfide anion | 2.179 | 1 | 2 |
AlS | Aluminum sulfide | 2.119 | 1 | 2 |
AlS+ | aluminum monosulfide cation | 2.096 | 1 | 2 |