Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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CCSD(T)/aug-cc-pVDZ
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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 |
---|---|
2.092 | 0.220 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | S2+ | sulfur diatomic cation | 1.877 |
Highest value | S4 | Sulfur tetramer | 2.901 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
S2- | sulfur diatomic anion | 2.066 | 1 | 2 |
S2 | Sulfur diatomic | 1.945 | 1 | 2 |
S2+ | sulfur diatomic cation | 1.877 | 1 | 2 |
HS2 | Thiosulfeno radical | 2.029 | 1 | 2 |
H2S2 | Disulfane | 2.121 | 1 | 2 |
H2S2+ | hydrogen disulfide cation | 2.048 | 1 | 2 |
S3- | Sulfur trimer anion | 2.051 | 1 | 2 |
2.051 | 1 | 3 | ||
S3 | Sulfur trimer | 1.977 | 1 | 2 |
1.977 | 1 | 3 | ||
S3+ | Sulfur trimer cation | 1.988 | 1 | 2 |
1.988 | 1 | 3 | ||
SSO | Disulfur monoxide | 1.950 | 2 | 3 |
HSSSH | trisulfane | 2.116 | 1 | 2 |
2.116 | 1 | 3 | ||
CH3SSH | Hydrogen methyl disulfide | 2.112 | 2 | 3 |
Si3H8 | trisilane | 2.370 | 1 | 2 |
2.370 | 1 | 3 | ||
S4 | Sulfur tetramer | 2.901 | 1 | 2 |
1.946 | 1 | 3 | ||
1.946 | 2 | 4 | ||
2.418 | 3 | 4 | ||
FSSF | Difluorodisulfane | 1.951 | 1 | 2 |
S2F2 | Thio-thionyl fluoride | 1.904 | 1 | 2 |