Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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QCISD(TQ)/cc-pVDZ
5 | ||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||
1.94 | 1.96 | 1.98 | 2.00 | 2.02 | 2.04 | 2.06 | 2.08 | 2.10 | 2.12 | 2.14 | ||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
2.003 | 0.052 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | S2 | Sulfur diatomic | 1.940 |
Highest value | H2S2 | Disulfane | 2.112 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
S2 | Sulfur diatomic | 1.940 | 1 | 2 |
H2S2 | Disulfane | 2.112 | 1 | 2 |
H2S2+ | hydrogen disulfide cation | 2.042 | 1 | 2 |
S3 | Sulfur trimer | 1.975 | 1 | 2 |
1.975 | 1 | 3 | ||
S3+ | Sulfur trimer cation | 1.989 | 1 | 2 |
1.989 | 1 | 3 |