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/STO-3G
5 | |||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||
3 | |||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||
1 | |||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||
1.95 | 1.96 | 1.96 | 1.97 | 1.97 | 1.98 | 1.98 | 1.99 | 1.99 | 2.00 | ||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.976 | 0.015 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | AlS | Aluminum sulfide | 1.958 |
Highest value | AlS+ | aluminum monosulfide cation | 1.995 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
AlS- | aluminum monosulfide anion | 1.975 | 1 | 2 |
AlS | Aluminum sulfide | 1.958 | 1 | 2 |
AlS+ | aluminum monosulfide cation | 1.995 | 1 | 2 |