Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B97D3/3-21G
12 | ||||||||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||
1.90 | 2.00 | 2.10 | 2.20 | 2.30 | 2.40 | 2.50 | 2.60 | 2.70 | 2.80 | 2.90 | ||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
2.176 | 0.204 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | S2F2 | Thio-thionyl fluoride | 1.969 |
Highest value | S4 | Sulfur tetramer | 2.770 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
S2- | sulfur diatomic anion | 2.239 | 1 | 2 |
S2 | Sulfur diatomic | 2.101 | 1 | 2 |
S2+ | sulfur diatomic cation | 2.009 | 1 | 2 |
HS2 | Thiosulfeno radical | 2.100 | 1 | 2 |
H2S2 | Disulfane | 2.309 | 1 | 2 |
H2S2+ | hydrogen disulfide cation | 2.253 | 1 | 2 |
S3- | Sulfur trimer anion | 2.238 | 1 | 2 |
2.238 | 1 | 3 | ||
S3 | Sulfur trimer | 2.152 | 1 | 2 |
2.152 | 1 | 3 | ||
S3+ | Sulfur trimer cation | 2.184 | 1 | 2 |
2.184 | 1 | 3 | ||
SSO | Disulfur monoxide | 2.164 | 2 | 3 |
ClS2 | Sulfur chloride | 2.033 | 2 | 3 |
HSSSH | trisulfane | 2.298 | 1 | 2 |
2.298 | 1 | 3 | ||
CH3SSH | Hydrogen methyl disulfide | 2.298 | 2 | 3 |
Si3H8 | trisilane | 2.377 | 1 | 2 |
2.377 | 1 | 3 | ||
S4 | Sulfur tetramer | 2.770 | 1 | 2 |
2.095 | 1 | 3 | ||
2.095 | 2 | 4 | ||
2.770 | 3 | 4 | ||
FSSF | Difluorodisulfane | 2.228 | 1 | 2 |
S2F2 | Thio-thionyl fluoride | 1.969 | 1 | 2 |
ClSSCl | Disulfur dichloride | 2.010 | 1 | 2 |
CH3SSCH3 | Disulfide, dimethyl | 2.167 | 1 | 2 |
CH3SSSCH3 | dimethyl trisulfide | 2.052 | 1 | 2 |
2.052 | 1 | 3 | ||
S8 | Octasulfur | 1.978 | 1 | 5 |
1.978 | 4 | 5 | ||
1.978 | 3 | 6 | ||
1.978 | 4 | 6 | ||
1.978 | 2 | 7 | ||
1.978 | 3 | 7 | ||
1.978 | 1 | 8 | ||
1.978 | 2 | 8 | ||
S2F10 | disulphur decafluoride | 2.650 | 1 | 2 |