Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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QCISD/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 | 3.00 | 3.10 | 3.20 | ||||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
2.366 | 0.228 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | S2+ | sulfur diatomic cation | 2.054 |
Highest value | S4 | Sulfur tetramer | 3.250 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
S2- | sulfur diatomic anion | 2.256 | 1 | 2 |
S2 | Sulfur diatomic | 2.120 | 1 | 2 |
S2+ | sulfur diatomic cation | 2.054 | 1 | 2 |
HS2 | Thiosulfeno radical | 2.274 | 1 | 2 |
H2S2 | Disulfane | 2.341 | 1 | 2 |
H2S2+ | hydrogen disulfide cation | 2.278 | 1 | 2 |
S3- | Sulfur trimer anion | 2.259 | 1 | 2 |
2.259 | 1 | 3 | ||
S3 | Sulfur trimer | 2.398 | 1 | 2 |
2.398 | 1 | 3 | ||
S3+ | Sulfur trimer cation | 2.285 | 1 | 2 |
2.285 | 1 | 3 | ||
SSO | Disulfur monoxide | 2.526 | 2 | 3 |
HSSSH | trisulfane | 2.330 | 1 | 2 |
2.330 | 1 | 3 | ||
CH3SSH | Hydrogen methyl disulfide | 2.326 | 2 | 3 |
Si3H8 | trisilane | 2.401 | 1 | 2 |
2.401 | 1 | 3 | ||
S4 | Sulfur tetramer | 3.250 | 1 | 2 |
2.414 | 1 | 3 | ||
2.414 | 2 | 4 | ||
3.250 | 3 | 4 | ||
FSSF | Difluorodisulfane | 2.294 | 1 | 2 |
S2F2 | Thio-thionyl fluoride | 2.150 | 1 | 2 |
ClSSCl | Disulfur dichloride | 2.255 | 1 | 2 |
CH3SSCH3 | Disulfide, dimethyl | 2.312 | 1 | 2 |
CH3SSSCH3 | dimethyl trisulfide | 2.318 | 1 | 2 |
2.318 | 1 | 3 | ||
S8 | Octasulfur | 2.320 | 1 | 5 |
2.320 | 4 | 5 | ||
2.320 | 3 | 6 | ||
2.320 | 4 | 6 | ||
2.320 | 2 | 7 | ||
2.320 | 3 | 7 | ||
2.320 | 1 | 8 | ||
2.320 | 2 | 8 | ||
S2F10 | disulphur decafluoride | 2.490 | 1 | 2 |