Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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BLYP/3-21G*
20 | ||||||||||||||||||||||||||||||||||
15 | ||||||||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||||||||
5 | ||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||
1.80 | 1.90 | 2.00 | 2.10 | 2.20 | 2.30 | 2.40 | 2.50 | 2.60 | 2.70 | 2.80 | ||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
2.094 | 0.178 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | S2+ | sulfur diatomic cation | 1.859 |
Highest value | S4 | Sulfur tetramer | 2.689 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
S2- | sulfur diatomic anion | 2.070 | 1 | 2 |
S2 | Sulfur diatomic | 1.940 | 1 | 2 |
S2+ | sulfur diatomic cation | 1.859 | 1 | 2 |
HS2 | Thiosulfeno radical | 2.011 | 1 | 2 |
H2S2 | Disulfane | 2.112 | 1 | 2 |
H2S2+ | hydrogen disulfide cation | 2.055 | 1 | 2 |
S3- | Sulfur trimer anion | 2.059 | 1 | 2 |
2.059 | 1 | 3 | ||
S3 | Sulfur trimer | 1.968 | 1 | 2 |
1.968 | 1 | 3 | ||
S3+ | Sulfur trimer cation | 1.980 | 1 | 2 |
1.980 | 1 | 3 | ||
SSO | Disulfur monoxide | 1.944 | 2 | 3 |
ClS2 | Sulfur chloride | 1.935 | 2 | 3 |
HSSSH | trisulfane | 2.118 | 1 | 2 |
2.118 | 1 | 3 | ||
CH3SSH | Hydrogen methyl disulfide | 2.102 | 2 | 3 |
Si3H8 | trisilane | 2.345 | 1 | 2 |
2.345 | 1 | 3 | ||
S4 | Sulfur tetramer | 2.689 | 1 | 2 |
1.934 | 1 | 3 | ||
1.934 | 2 | 4 | ||
2.689 | 3 | 4 | ||
FSSF | Difluorodisulfane | 1.941 | 1 | 2 |
S2F2 | Thio-thionyl fluoride | 1.903 | 1 | 2 |
ClSSCl | Disulfur dichloride | 1.957 | 1 | 2 |
CH3SSCH3 | Disulfide, dimethyl | 2.090 | 1 | 2 |
CH3SSSCH3 | dimethyl trisulfide | 2.110 | 1 | 2 |
2.110 | 1 | 3 | ||
S8 | Octasulfur | 2.120 | 1 | 5 |
2.120 | 4 | 5 | ||
2.120 | 3 | 6 | ||
2.120 | 4 | 6 | ||
2.120 | 2 | 7 | ||
2.120 | 3 | 7 | ||
2.120 | 1 | 8 | ||
2.120 | 2 | 8 | ||
S2F10 | disulphur decafluoride | 2.286 | 1 | 2 |