Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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BLYP/6-31G**
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1.80 | 1.90 | 2.00 | 2.10 | 2.20 | 2.30 | 2.40 | 2.50 | 2.60 | 2.70 | 2.80 | ||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
2.112 | 0.180 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | S2+ | sulfur diatomic cation | 1.874 |
Highest value | S4 | Sulfur tetramer | 2.682 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
S2 | Sulfur diatomic | 1.956 | 1 | 2 |
S2+ | sulfur diatomic cation | 1.874 | 1 | 2 |
HS2 | Thiosulfeno radical | 2.031 | 1 | 2 |
H2S2 | Disulfane | 2.128 | 1 | 2 |
H2S2+ | hydrogen disulfide cation | 2.068 | 1 | 2 |
S3- | Sulfur trimer anion | 2.075 | 1 | 2 |
2.075 | 1 | 3 | ||
S3 | Sulfur trimer | 1.986 | 1 | 2 |
1.986 | 1 | 3 | ||
S3+ | Sulfur trimer cation | 1.997 | 1 | 2 |
1.997 | 1 | 3 | ||
SSO | Disulfur monoxide | 1.959 | 2 | 3 |
ClS2 | Sulfur chloride | 1.955 | 2 | 3 |
HSSSH | trisulfane | 2.132 | 1 | 2 |
2.132 | 1 | 3 | ||
CH3SSH | Hydrogen methyl disulfide | 2.120 | 2 | 3 |
Si3H8 | trisilane | 2.370 | 1 | 2 |
2.370 | 1 | 3 | ||
S4 | Sulfur tetramer | 2.682 | 1 | 2 |
1.950 | 1 | 3 | ||
1.950 | 2 | 4 | ||
2.682 | 3 | 4 | ||
FSSF | Difluorodisulfane | 1.957 | 1 | 2 |
S2F2 | Thio-thionyl fluoride | 1.918 | 1 | 2 |
ClSSCl | Disulfur dichloride | 1.982 | 1 | 2 |
CH3SSCH3 | Disulfide, dimethyl | 2.109 | 1 | 2 |
CH3SSSCH3 | dimethyl trisulfide | 2.125 | 1 | 2 |
2.125 | 1 | 3 | ||
S8 | Octasulfur | 2.135 | 1 | 5 |
2.135 | 4 | 5 | ||
2.135 | 3 | 6 | ||
2.135 | 4 | 6 | ||
2.135 | 2 | 7 | ||
2.135 | 3 | 7 | ||
2.135 | 1 | 8 | ||
2.135 | 2 | 8 | ||
S2F10 | disulphur decafluoride | 2.393 | 1 | 2 |