Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B2PLYP/cc-pVTZ
16 | ||||||||||||||||||||||||||||||||||
14 | ||||||||||||||||||||||||||||||||||
12 | ||||||||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||
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 |
---|---|
2.035 | 0.183 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | S2+ | sulfur diatomic cation | 1.856 |
Highest value | S4 | Sulfur tetramer | 2.603 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
S2- | sulfur diatomic anion | 1.958 | 1 | 2 |
S2 | Sulfur diatomic | 1.900 | 1 | 2 |
S2+ | sulfur diatomic cation | 1.856 | 1 | 2 |
H2S2 | Disulfane | 2.070 | 1 | 2 |
H2S2+ | hydrogen disulfide cation | 2.011 | 1 | 2 |
S3 | Sulfur trimer | 1.872 | 1 | 2 |
1.872 | 1 | 3 | ||
S3+ | Sulfur trimer cation | 1.954 | 1 | 2 |
1.954 | 1 | 3 | ||
SSO | Disulfur monoxide | 1.915 | 2 | 3 |
ClS2 | Sulfur chloride | 1.938 | 2 | 3 |
HSSSH | trisulfane | 2.074 | 1 | 2 |
2.074 | 1 | 3 | ||
CH3SSH | Hydrogen methyl disulfide | 2.067 | 2 | 3 |
Si3H8 | trisilane | 2.352 | 1 | 2 |
2.352 | 1 | 3 | ||
S4 | Sulfur tetramer | 2.603 | 1 | 2 |
1.915 | 1 | 3 | ||
1.915 | 2 | 4 | ||
2.603 | 3 | 4 | ||
FSSF | Difluorodisulfane | 1.945 | 1 | 2 |
S2F2 | Thio-thionyl fluoride | 1.883 | 1 | 2 |
ClSSCl | Disulfur dichloride | 1.952 | 1 | 2 |
CH3SSCH3 | Disulfide, dimethyl | 2.056 | 1 | 2 |
CH3SSSCH3 | dimethyl trisulfide | 2.015 | 1 | 2 |
2.015 | 1 | 3 | ||
S8 | Octasulfur | 1.973 | 1 | 5 |
1.973 | 4 | 5 | ||
1.973 | 3 | 6 | ||
1.973 | 4 | 6 | ||
1.973 | 2 | 7 | ||
1.973 | 3 | 7 | ||
1.973 | 1 | 8 | ||
1.973 | 2 | 8 | ||
S2F10 | disulphur decafluoride | 2.312 | 1 | 2 |