Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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ROHF/cc-pVQZ
5 | ||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||
1.82 | 1.84 | 1.86 | 1.88 | 1.90 | 1.92 | 1.94 | 1.96 | 1.98 | 2.00 | 2.02 | ||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.896 | 0.065 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | S3+ | Sulfur trimer cation | 1.834 |
Highest value | HS2 | Thiosulfeno radical | 1.981 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
S2 | Sulfur diatomic | 1.864 | 1 | 2 |
HS2 | Thiosulfeno radical | 1.981 | 1 | 2 |
H2S2+ | hydrogen disulfide cation | 1.967 | 1 | 2 |
S3+ | Sulfur trimer cation | 1.834 | 1 | 2 |
1.834 | 1 | 3 |