Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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SVWN/TZVP
12 | ||||||||||||||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
1.84 | 1.86 | 1.88 | 1.90 | 1.92 | 1.94 | 1.96 | 1.98 | 2.00 | 2.02 | 2.04 | 2.06 | 2.08 | ||||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
2.008 | 0.081 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | S2+ | sulfur diatomic cation | 1.843 |
Highest value | S8 | Octasulfur | 2.080 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
S2- | sulfur diatomic anion | 2.039 | 1 | 2 |
S2 | Sulfur diatomic | 1.921 | 1 | 2 |
S2+ | sulfur diatomic cation | 1.843 | 1 | 2 |
H2S2 | Disulfane | 2.073 | 1 | 2 |
S3 | Sulfur trimer | 1.945 | 1 | 2 |
1.945 | 1 | 3 | ||
SSO | Disulfur monoxide | 1.923 | 2 | 3 |
ClS2 | Sulfur chloride | 1.921 | 2 | 3 |
FSSF | Difluorodisulfane | 1.907 | 1 | 2 |
S2F2 | Thio-thionyl fluoride | 1.880 | 1 | 2 |
ClSSCl | Disulfur dichloride | 1.947 | 1 | 2 |
CH3SSCH3 | Disulfide, dimethyl | 2.057 | 1 | 2 |
CH3SSSCH3 | dimethyl trisulfide | 2.072 | 1 | 2 |
2.072 | 1 | 3 | ||
S8 | Octasulfur | 2.080 | 1 | 5 |
2.080 | 4 | 5 | ||
2.080 | 3 | 6 | ||
2.080 | 4 | 6 | ||
2.080 | 2 | 7 | ||
2.080 | 3 | 7 | ||
2.080 | 1 | 8 | ||
2.080 | 2 | 8 |