Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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LSDA/cc-pVTZ
14 | |||||||||||||||||||||||||||||||||||||
12 | |||||||||||||||||||||||||||||||||||||
10 | |||||||||||||||||||||||||||||||||||||
8 | |||||||||||||||||||||||||||||||||||||
6 | |||||||||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||||||||
1.80 | 1.85 | 1.90 | 1.95 | 2.00 | 2.05 | 2.10 | 2.15 | 2.20 | 2.25 | 2.30 | 2.35 | ||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.999 | 0.086 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | S2+ | sulfur diatomic cation | 1.831 |
Highest value | S2F10 | disulphur decafluoride | 2.283 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
S2- | sulfur diatomic anion | 2.016 | 1 | 2 |
S2 | Sulfur diatomic | 1.904 | 1 | 2 |
S2+ | sulfur diatomic cation | 1.831 | 1 | 2 |
HS2 | Thiosulfeno radical | 1.965 | 1 | 2 |
H2S2 | Disulfane | 2.055 | 1 | 2 |
H2S2+ | hydrogen disulfide cation | 2.000 | 1 | 2 |
S3- | Sulfur trimer anion | 2.003 | 1 | 2 |
2.003 | 1 | 3 | ||
S3 | Sulfur trimer | 1.925 | 1 | 2 |
1.925 | 1 | 3 | ||
S3+ | Sulfur trimer cation | 1.934 | 1 | 2 |
1.934 | 1 | 3 | ||
SSO | Disulfur monoxide | 1.904 | 2 | 3 |
ClS2 | Sulfur chloride | 1.907 | 2 | 3 |
HSSSH | trisulfane | 2.054 | 1 | 2 |
2.054 | 1 | 3 | ||
FSSF | Difluorodisulfane | 1.893 | 1 | 2 |
S2F2 | Thio-thionyl fluoride | 1.871 | 1 | 2 |
ClSSCl | Disulfur dichloride | 1.933 | 1 | 2 |
CH3SSCH3 | Disulfide, dimethyl | 2.032 | 1 | 2 |
CH3SSSCH3 | dimethyl trisulfide | 2.049 | 1 | 2 |
2.049 | 1 | 3 | ||
S8 | Octasulfur | 2.056 | 1 | 5 |
2.056 | 4 | 5 | ||
2.056 | 3 | 6 | ||
2.056 | 4 | 6 | ||
2.056 | 2 | 7 | ||
2.056 | 3 | 7 | ||
2.056 | 1 | 8 | ||
2.056 | 2 | 8 | ||
S2F10 | disulphur decafluoride | 2.283 | 1 | 2 |