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/CEP-121G*
18 | |||||||||||||||||||||||||||||||
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 | ||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
2.099 | 0.221 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | S2+ | sulfur diatomic cation | 1.859 |
Highest value | S4 | Sulfur tetramer | 3.234 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
S2- | sulfur diatomic anion | 2.064 | 1 | 2 |
S2 | Sulfur diatomic | 1.941 | 1 | 2 |
S2+ | sulfur diatomic cation | 1.859 | 1 | 2 |
HS2 | Thiosulfeno radical | 2.021 | 1 | 2 |
H2S2 | Disulfane | 2.111 | 1 | 2 |
H2S2+ | hydrogen disulfide cation | 2.045 | 1 | 2 |
S3- | Sulfur trimer anion | 2.054 | 1 | 2 |
2.054 | 1 | 3 | ||
S3 | Sulfur trimer | 1.965 | 1 | 2 |
1.965 | 1 | 3 | ||
S3+ | Sulfur trimer cation | 1.972 | 1 | 2 |
1.972 | 1 | 3 | ||
SSO | Disulfur monoxide | 1.938 | 2 | 3 |
ClS2 | Sulfur chloride | 1.951 | 2 | 3 |
HSSSH | trisulfane | 2.112 | 1 | 2 |
2.112 | 1 | 3 | ||
CH3SSH | Hydrogen methyl disulfide | 2.104 | 2 | 3 |
Si3H8 | trisilane | 2.373 | 1 | 2 |
2.373 | 1 | 3 | ||
S4 | Sulfur tetramer | 2.199 | 1 | 2 |
1.949 | 1 | 3 | ||
1.949 | 2 | 4 | ||
3.234 | 3 | 4 | ||
FSSF | Difluorodisulfane | 1.953 | 1 | 2 |
S2F2 | Thio-thionyl fluoride | 1.903 | 1 | 2 |
ClSSCl | Disulfur dichloride | 1.995 | 1 | 2 |
CH3SSCH3 | Disulfide, dimethyl | 2.095 | 1 | 2 |
CH3SSSCH3 | dimethyl trisulfide | 2.107 | 1 | 2 |
2.107 | 1 | 3 | ||
S8 | Octasulfur | 2.113 | 1 | 5 |
2.113 | 4 | 5 | ||
2.113 | 3 | 6 | ||
2.113 | 4 | 6 | ||
2.113 | 2 | 7 | ||
2.113 | 3 | 7 | ||
2.113 | 1 | 8 | ||
2.113 | 2 | 8 | ||
S2F10 | disulphur decafluoride | 2.380 | 1 | 2 |