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/6-31G
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1.90 | 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 |
---|---|
2.242 | 0.207 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | S2+ | sulfur diatomic cation | 1.992 |
Highest value | S2F10 | disulphur decafluoride | 2.791 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
S2- | sulfur diatomic anion | 2.197 | 1 | 2 |
S2 | Sulfur diatomic | 2.071 | 1 | 2 |
S2+ | sulfur diatomic cation | 1.992 | 1 | 2 |
HS2 | Thiosulfeno radical | 2.166 | 1 | 2 |
H2S2 | Disulfane | 2.260 | 1 | 2 |
H2S2+ | hydrogen disulfide cation | 2.201 | 1 | 2 |
S3- | Sulfur trimer anion | 2.198 | 1 | 2 |
2.198 | 1 | 3 | ||
S3 | Sulfur trimer | 2.118 | 1 | 2 |
2.118 | 1 | 3 | ||
S3+ | Sulfur trimer cation | 2.141 | 1 | 2 |
2.141 | 1 | 3 | ||
SSO | Disulfur monoxide | 2.106 | 2 | 3 |
HSSSH | trisulfane | 2.256 | 1 | 2 |
2.256 | 1 | 3 | ||
CH3SSH | Hydrogen methyl disulfide | 2.254 | 2 | 3 |
Si3H8 | trisilane | 2.372 | 1 | 2 |
2.372 | 1 | 3 | ||
S4 | Sulfur tetramer | 2.759 | 1 | 2 |
2.070 | 1 | 3 | ||
2.070 | 2 | 4 | ||
2.759 | 3 | 4 | ||
FSSF | Difluorodisulfane | 2.114 | 1 | 2 |
S2F2 | Thio-thionyl fluoride | 2.042 | 1 | 2 |
CH3SSSCH3 | dimethyl trisulfide | 2.251 | 1 | 2 |
2.251 | 1 | 3 | ||
S2F10 | disulphur decafluoride | 2.791 | 1 | 2 |