Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B3LYP/SDD
16 | |||||||||||||||||||||||||||||||||||||
14 | |||||||||||||||||||||||||||||||||||||
12 | |||||||||||||||||||||||||||||||||||||
10 | |||||||||||||||||||||||||||||||||||||
8 | |||||||||||||||||||||||||||||||||||||
6 | |||||||||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||||||||
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 |
---|---|
2.255 | 0.174 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | S2+ | sulfur diatomic cation | 1.989 |
Highest value | S2F10 | disulphur decafluoride | 2.819 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
S2- | sulfur diatomic anion | 2.213 | 1 | 2 |
S2 | Sulfur diatomic | 2.080 | 1 | 2 |
S2+ | sulfur diatomic cation | 1.989 | 1 | 2 |
HS2 | Thiosulfeno radical | 2.198 | 1 | 2 |
H2S2 | Disulfane | 2.291 | 1 | 2 |
H2S2+ | hydrogen disulfide cation | 2.225 | 1 | 2 |
S3- | Sulfur trimer anion | 2.215 | 1 | 2 |
2.215 | 1 | 3 | ||
S3 | Sulfur trimer | 2.128 | 1 | 2 |
2.128 | 1 | 3 | ||
S3+ | Sulfur trimer cation | 2.157 | 1 | 2 |
2.157 | 1 | 3 | ||
SSO | Disulfur monoxide | 2.118 | 2 | 3 |
ClS2 | Sulfur chloride | 2.099 | 2 | 3 |
HSSSH | trisulfane | 2.282 | 1 | 2 |
2.282 | 1 | 3 | ||
CH3SSH | Hydrogen methyl disulfide | 2.284 | 2 | 3 |
Si3H8 | trisilane | 2.379 | 1 | 2 |
2.379 | 1 | 3 | ||
S4 | Sulfur tetramer | 2.739 | 1 | 2 |
2.078 | 1 | 3 | ||
2.078 | 2 | 4 | ||
2.739 | 3 | 4 | ||
FSSF | Difluorodisulfane | 2.179 | 1 | 2 |
S2F2 | Thio-thionyl fluoride | 2.051 | 1 | 2 |
ClSSCl | Disulfur dichloride | 2.171 | 1 | 2 |
CH3SSCH3 | Disulfide, dimethyl | 2.276 | 1 | 2 |
CH3SSSCH3 | dimethyl trisulfide | 2.276 | 1 | 2 |
2.276 | 1 | 3 | ||
S8 | Octasulfur | 2.275 | 1 | 5 |
2.275 | 4 | 5 | ||
2.275 | 3 | 6 | ||
2.275 | 4 | 6 | ||
2.275 | 2 | 7 | ||
2.275 | 3 | 7 | ||
2.275 | 1 | 8 | ||
2.275 | 2 | 8 | ||
S2F10 | disulphur decafluoride | 2.819 | 1 | 2 |