Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Geometry > Calculated geometry > One type of bond |
ROHF/6-31+G**
5 | |||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||
3 | |||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||
1 | |||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||
1.86 | 1.88 | 1.90 | 1.92 | 1.94 | 1.96 | 1.98 | 2.00 | 2.02 | 2.04 | ||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.950 | 0.047 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | S2 | Sulfur diatomic | 1.876 |
Highest value | HS2 | Thiosulfeno radical | 2.001 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
S2 | Sulfur diatomic | 1.876 | 1 | 2 |
HS2 | Thiosulfeno radical | 2.001 | 1 | 2 |
H2S2+ | hydrogen disulfide cation | 1.975 | 1 | 2 |
S3- | Sulfur trimer anion | 1.994 | 1 | 2 |
1.994 | 1 | 3 | ||
S3+ | Sulfur trimer cation | 1.898 | 1 | 2 |
1.898 | 1 | 3 | ||
ClS2 | Sulfur chloride | 1.958 | 2 | 3 |