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/cc-pVDZ
16 | ||||||||||||||||||||||||||||||||||
14 | ||||||||||||||||||||||||||||||||||
12 | ||||||||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||
1.80 | 2.00 | 2.20 | 2.40 | 2.60 | 2.80 | 3.00 | 3.20 | 3.40 | 3.60 | 3.80 | ||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
2.134 | 0.313 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | S2+ | sulfur diatomic cation | 1.851 |
Highest value | ClS2 | Sulfur chloride | 3.558 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
S2- | sulfur diatomic anion | 2.061 | 1 | 2 |
S2 | Sulfur diatomic | 1.934 | 1 | 2 |
S2+ | sulfur diatomic cation | 1.851 | 1 | 2 |
HS2 | Thiosulfeno radical | 2.014 | 1 | 2 |
H2S2 | Disulfane | 2.107 | 1 | 2 |
H2S2+ | hydrogen disulfide cation | 2.038 | 1 | 2 |
S3- | Sulfur trimer anion | 2.049 | 1 | 2 |
2.049 | 1 | 3 | ||
S3 | Sulfur trimer | 1.960 | 1 | 2 |
1.960 | 1 | 3 | ||
S3+ | Sulfur trimer cation | 1.966 | 1 | 2 |
1.966 | 1 | 3 | ||
SSO | Disulfur monoxide | 1.937 | 2 | 3 |
ClS2 | Sulfur chloride | 3.558 | 2 | 3 |
HSSSH | trisulfane | 2.108 | 1 | 2 |
2.108 | 1 | 3 | ||
CH3SSH | Hydrogen methyl disulfide | 2.101 | 2 | 3 |
Si3H8 | trisilane | 2.365 | 1 | 2 |
2.365 | 1 | 3 | ||
S4 | Sulfur tetramer | 2.226 | 1 | 2 |
1.939 | 1 | 3 | ||
1.939 | 2 | 4 | ||
3.143 | 3 | 4 | ||
FSSF | Difluorodisulfane | 1.952 | 1 | 2 |
S2F2 | Thio-thionyl fluoride | 1.899 | 1 | 2 |
ClSSCl | Disulfur dichloride | 1.988 | 1 | 2 |
CH3SSCH3 | Disulfide, dimethyl | 2.093 | 1 | 2 |
CH3SSSCH3 | dimethyl trisulfide | 2.104 | 1 | 2 |
2.104 | 1 | 3 | ||
S8 | Octasulfur | 2.109 | 1 | 5 |
2.109 | 4 | 5 | ||
2.109 | 3 | 6 | ||
2.109 | 4 | 6 | ||
2.109 | 2 | 7 | ||
2.109 | 3 | 7 | ||
2.109 | 1 | 8 | ||
2.109 | 2 | 8 | ||
S2F10 | disulphur decafluoride | 2.339 | 1 | 2 |