Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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CBS-Q
10 | ||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||
1.70 | 1.80 | 1.90 | 2.00 | 2.10 | 2.20 | 2.30 | 2.40 | 2.50 | 2.60 | 2.70 | ||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
2.027 | 0.199 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | S2+ | sulfur diatomic cation | 1.788 |
Highest value | S4 | Sulfur tetramer | 2.528 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
S2- | sulfur diatomic anion | 2.000 | 1 | 2 |
S2 | Sulfur diatomic | 1.878 | 1 | 2 |
S2+ | sulfur diatomic cation | 1.788 | 1 | 2 |
HS2 | Thiosulfeno radical | 1.995 | 1 | 2 |
H2S2 | Disulfane | 2.030 | 1 | 2 |
H2S2+ | hydrogen disulfide cation | 1.976 | 1 | 2 |
S3- | Sulfur trimer anion | 1.959 | 1 | 2 |
1.959 | 1 | 3 | ||
S3 | Sulfur trimer | 1.899 | 1 | 2 |
1.899 | 1 | 3 | ||
S3+ | Sulfur trimer cation | 1.903 | 1 | 2 |
1.903 | 1 | 3 | ||
SSO | Disulfur monoxide | 1.868 | 2 | 3 |
HSSSH | trisulfane | 2.061 | 1 | 2 |
2.061 | 1 | 3 | ||
CH3SSH | Hydrogen methyl disulfide | 2.058 | 2 | 3 |
Si3H8 | trisilane | 2.357 | 1 | 2 |
2.357 | 1 | 3 | ||
S4 | Sulfur tetramer | 2.528 | 1 | 2 |
1.869 | 1 | 3 | ||
1.869 | 2 | 4 | ||
2.528 | 3 | 4 | ||
FSSF | Difluorodisulfane | 1.953 | 1 | 2 |
S2F2 | Thio-thionyl fluoride | 1.876 | 1 | 2 |
SSCl2 | Thiothionyl chloride | 1.915 | 1 | 2 |
S2F10 | disulphur decafluoride | 2.208 | 1 | 2 |