Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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PBEPBE/3-21G
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2.00 | 2.10 | 2.20 | 2.30 | 2.40 | 2.50 | 2.60 | 2.70 | 2.80 | 2.90 | ||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
2.256 | 0.171 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | S2+ | sulfur diatomic cation | 2.008 |
Highest value | S4 | Sulfur tetramer | 2.737 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
S2- | sulfur diatomic anion | 2.226 | 1 | 2 |
S2 | Sulfur diatomic | 2.095 | 1 | 2 |
S2+ | sulfur diatomic cation | 2.008 | 1 | 2 |
HS2 | Thiosulfeno radical | 2.200 | 1 | 2 |
H2S2 | Disulfane | 2.294 | 1 | 2 |
H2S2+ | hydrogen disulfide cation | 2.242 | 1 | 2 |
S3- | Sulfur trimer anion | 2.226 | 1 | 2 |
2.226 | 1 | 3 | ||
S3 | Sulfur trimer | 2.144 | 1 | 2 |
2.144 | 1 | 3 | ||
S3+ | Sulfur trimer cation | 2.175 | 1 | 2 |
2.175 | 1 | 3 | ||
SSO | Disulfur monoxide | 2.154 | 2 | 3 |
HSSSH | trisulfane | 2.284 | 1 | 2 |
2.284 | 1 | 3 | ||
CH3SSH | Hydrogen methyl disulfide | 2.284 | 2 | 3 |
Si3H8 | trisilane | 2.371 | 1 | 2 |
2.371 | 1 | 3 | ||
S4 | Sulfur tetramer | 2.737 | 1 | 2 |
2.092 | 1 | 3 | ||
2.092 | 2 | 4 | ||
2.737 | 3 | 4 | ||
FSSF | Difluorodisulfane | 2.208 | 1 | 2 |
S2F2 | Thio-thionyl fluoride | 2.086 | 1 | 2 |
ClSSCl | Disulfur dichloride | 2.138 | 1 | 2 |
CH3SSCH3 | Disulfide, dimethyl | 2.272 | 1 | 2 |
CH3SSSCH3 | dimethyl trisulfide | 2.280 | 1 | 2 |
2.280 | 1 | 3 | ||
S2F10 | disulphur decafluoride | 2.598 | 1 | 2 |