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/Def2TZVPP
30 | |||||||||||||||||||||||||||||||
25 | |||||||||||||||||||||||||||||||
20 | |||||||||||||||||||||||||||||||
15 | |||||||||||||||||||||||||||||||
10 | |||||||||||||||||||||||||||||||
5 | |||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||
1.80 | 2.00 | 2.20 | 2.40 | 2.60 | 2.80 | 3.00 | 3.20 | 3.40 | 3.60 | ||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
2.026 | 0.232 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | S2+ | sulfur diatomic cation | 1.840 |
Highest value | S4 | Sulfur tetramer | 3.272 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
S2- | sulfur diatomic anion | 1.954 | 1 | 2 |
S2 | Sulfur diatomic | 1.904 | 1 | 2 |
S2+ | sulfur diatomic cation | 1.840 | 1 | 2 |
HS2 | Thiosulfeno radical | 1.984 | 1 | 2 |
H2S2 | Disulfane | 2.068 | 1 | 2 |
H2S2+ | hydrogen disulfide cation | 1.993 | 1 | 2 |
S3- | Sulfur trimer anion | 1.958 | 1 | 2 |
1.958 | 1 | 3 | ||
S3 | Sulfur trimer | 1.923 | 1 | 2 |
1.923 | 1 | 3 | ||
S3+ | Sulfur trimer cation | 1.941 | 1 | 2 |
1.941 | 1 | 3 | ||
SSO | Disulfur monoxide | 1.897 | 2 | 3 |
ClS2 | Sulfur chloride | 1.936 | 2 | 3 |
HSSSH | trisulfane | 2.068 | 1 | 2 |
2.068 | 1 | 3 | ||
CH3SSH | Hydrogen methyl disulfide | 2.063 | 2 | 3 |
Si3H8 | trisilane | 2.351 | 1 | 2 |
2.351 | 1 | 3 | ||
S4 | Sulfur tetramer | 2.115 | 1 | 2 |
1.913 | 1 | 3 | ||
1.913 | 2 | 4 | ||
3.272 | 3 | 4 | ||
FSSF | Difluorodisulfane | 1.940 | 1 | 2 |
S2F2 | Thio-thionyl fluoride | 1.878 | 1 | 2 |
ClSSCl | Disulfur dichloride | 1.947 | 1 | 2 |
CH3SSCH3 | Disulfide, dimethyl | 2.055 | 1 | 2 |
CH3SSSCH3 | dimethyl trisulfide | 2.012 | 1 | 2 |
2.012 | 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 |