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/LANL2DZ
25 | |||||||||||||||||||||||||||||||
20 | |||||||||||||||||||||||||||||||
15 | |||||||||||||||||||||||||||||||
10 | |||||||||||||||||||||||||||||||
5 | |||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||
1.80 | 2.00 | 2.20 | 2.40 | 2.60 | 2.80 | 3.00 | 3.20 | 3.40 | 3.60 | ||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
2.336 | 0.331 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | S2+ | sulfur diatomic cation | 1.921 |
Highest value | S3+ | Sulfur trimer cation | 3.311 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
S2- | sulfur diatomic anion | 2.166 | 1 | 2 |
S2 | Sulfur diatomic | 2.021 | 1 | 2 |
S2+ | sulfur diatomic cation | 1.921 | 1 | 2 |
HS2 | Thiosulfeno radical | 2.223 | 1 | 2 |
H2S2 | Disulfane | 2.244 | 1 | 2 |
H2S2+ | hydrogen disulfide cation | 2.131 | 1 | 2 |
S3- | Sulfur trimer anion | 2.188 | 1 | 2 |
2.188 | 1 | 3 | ||
S3 | Sulfur trimer | 2.298 | 1 | 2 |
2.298 | 1 | 3 | ||
S3+ | Sulfur trimer cation | 3.311 | 1 | 2 |
3.311 | 1 | 3 | ||
SSO | Disulfur monoxide | 2.046 | 2 | 3 |
HSSSH | trisulfane | 2.240 | 1 | 2 |
2.240 | 1 | 3 | ||
CH3SSH | Hydrogen methyl disulfide | 2.237 | 2 | 3 |
Si3H8 | trisilane | 2.340 | 1 | 2 |
2.340 | 1 | 3 | ||
S4 | Sulfur tetramer | 3.179 | 1 | 2 |
2.317 | 1 | 3 | ||
2.317 | 2 | 4 | ||
3.179 | 3 | 4 | ||
FSSF | Difluorodisulfane | 2.179 | 1 | 2 |
S2F2 | Thio-thionyl fluoride | 2.154 | 1 | 2 |
ClSSCl | Disulfur dichloride | 2.200 | 1 | 2 |
CH3SSCH3 | Disulfide, dimethyl | 2.230 | 1 | 2 |
CH3SSSCH3 | dimethyl trisulfide | 2.235 | 1 | 2 |
2.235 | 1 | 3 | ||
S8 | Octasulfur | 2.240 | 1 | 5 |
2.240 | 4 | 5 | ||
2.240 | 3 | 6 | ||
2.240 | 4 | 6 | ||
2.240 | 2 | 7 | ||
2.240 | 3 | 7 | ||
2.240 | 1 | 8 | ||
2.240 | 2 | 8 | ||
S2F10 | disulphur decafluoride | 2.526 | 1 | 2 |