Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B97D3/6-31G*
20 | ||||||||||||||||||||||||||||||||||||||||
15 | ||||||||||||||||||||||||||||||||||||||||
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0 | ||||||||||||||||||||||||||||||||||||||||
1.80 | 1.90 | 2.00 | 2.10 | 2.20 | 2.30 | 2.40 | 2.50 | 2.60 | 2.70 | 2.80 | 2.90 | 3.00 | ||||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
2.056 | 0.189 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | S2+ | sulfur diatomic cation | 1.853 |
Highest value | S4 | Sulfur tetramer | 2.838 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
S2- | sulfur diatomic anion | 2.059 | 1 | 2 |
S2 | Sulfur diatomic | 1.935 | 1 | 2 |
S2+ | sulfur diatomic cation | 1.853 | 1 | 2 |
HS2 | Thiosulfeno radical | 2.001 | 1 | 2 |
H2S2 | Disulfane | 2.100 | 1 | 2 |
H2S2+ | hydrogen disulfide cation | 2.042 | 1 | 2 |
S3- | Sulfur trimer anion | 2.047 | 1 | 2 |
2.047 | 1 | 3 | ||
S3 | Sulfur trimer | 1.959 | 1 | 2 |
1.959 | 1 | 3 | ||
S3+ | Sulfur trimer cation | 1.971 | 1 | 2 |
1.971 | 1 | 3 | ||
SSO | Disulfur monoxide | 1.934 | 2 | 3 |
ClS2 | Sulfur chloride | 1.953 | 2 | 3 |
HSSSH | trisulfane | 2.103 | 1 | 2 |
2.103 | 1 | 3 | ||
CH3SSH | Hydrogen methyl disulfide | 2.091 | 2 | 3 |
Si3H8 | trisilane | 2.355 | 1 | 2 |
2.355 | 1 | 3 | ||
S4 | Sulfur tetramer | 2.502 | 1 | 2 |
1.927 | 1 | 3 | ||
1.927 | 2 | 4 | ||
2.838 | 3 | 4 | ||
FSSF | Difluorodisulfane | 1.930 | 1 | 2 |
S2F2 | Thio-thionyl fluoride | 1.895 | 1 | 2 |
ClSSCl | Disulfur dichloride | 1.959 | 1 | 2 |
CH3SSCH3 | Disulfide, dimethyl | 2.068 | 1 | 2 |
CH3SSSCH3 | dimethyl trisulfide | 2.024 | 1 | 2 |
2.024 | 1 | 3 | ||
S8 | Octasulfur | 1.975 | 1 | 5 |
1.975 | 4 | 5 | ||
1.975 | 3 | 6 | ||
1.975 | 4 | 6 | ||
1.975 | 2 | 7 | ||
1.975 | 3 | 7 | ||
1.975 | 1 | 8 | ||
1.975 | 2 | 8 | ||
S2F10 | disulphur decafluoride | 2.376 | 1 | 2 |