Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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CISD/3-21G
5 | ||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||
2.14 | 2.15 | 2.15 | 2.16 | 2.16 | 2.17 | 2.17 | 2.18 | 2.18 | 2.19 | 2.19 | ||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
2.166 | 0.019 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | AlS+ | aluminum monosulfide cation | 2.146 |
Highest value | AlS- | aluminum monosulfide anion | 2.185 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
AlS- | aluminum monosulfide anion | 2.185 | 1 | 2 |
AlS+ | aluminum monosulfide cation | 2.146 | 1 | 2 |