Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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MP2/aug-cc-pVDZ
16 | |||||||||||||||||||||||||||||||||||||
14 | |||||||||||||||||||||||||||||||||||||
12 | |||||||||||||||||||||||||||||||||||||
10 | |||||||||||||||||||||||||||||||||||||
8 | |||||||||||||||||||||||||||||||||||||
6 | |||||||||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||||||||
1.80 | 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 |
---|---|
2.087 | 0.186 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | S2F2 | Thio-thionyl fluoride | 1.881 |
Highest value | S4 | Sulfur tetramer | 2.727 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
S2- | sulfur diatomic anion | 2.052 | 1 | 2 |
S2 | Sulfur diatomic | 1.941 | 1 | 2 |
S2+ | sulfur diatomic cation | 1.888 | 1 | 2 |
HS2 | Thiosulfeno radical | 2.001 | 1 | 2 |
H2S2 | Disulfane | 2.102 | 1 | 2 |
H2S2+ | hydrogen disulfide cation | 2.036 | 1 | 2 |
S3- | Sulfur trimer anion | 2.028 | 1 | 2 |
2.028 | 1 | 3 | ||
S3 | Sulfur trimer | 1.968 | 1 | 2 |
1.968 | 1 | 3 | ||
S3+ | Sulfur trimer cation | 1.958 | 1 | 2 |
1.958 | 1 | 3 | ||
SSO | Disulfur monoxide | 1.945 | 2 | 3 |
ClS2 | Sulfur chloride | 1.916 | 2 | 3 |
HSSSH | trisulfane | 2.096 | 1 | 2 |
2.096 | 1 | 3 | ||
CH3SSH | Hydrogen methyl disulfide | 2.093 | 2 | 3 |
Si3H8 | trisilane | 2.364 | 1 | 2 |
2.364 | 1 | 3 | ||
S4 | Sulfur tetramer | 2.727 | 1 | 2 |
1.970 | 1 | 3 | ||
1.970 | 2 | 4 | ||
2.727 | 3 | 4 | ||
FSSF | Difluorodisulfane | 1.928 | 1 | 2 |
S2F2 | Thio-thionyl fluoride | 1.881 | 1 | 2 |
ClSSCl | Disulfur dichloride | 1.987 | 1 | 2 |
CH3SSCH3 | Disulfide, dimethyl | 2.084 | 1 | 2 |
CH3SSSCH3 | dimethyl trisulfide | 2.092 | 1 | 2 |
2.092 | 1 | 3 | ||
S8 | Octasulfur | 2.091 | 1 | 5 |
2.091 | 4 | 5 | ||
2.091 | 3 | 6 | ||
2.091 | 4 | 6 | ||
2.091 | 2 | 7 | ||
2.091 | 3 | 7 | ||
2.091 | 1 | 8 | ||
2.091 | 2 | 8 | ||
S2F10 | disulphur decafluoride | 2.312 | 1 | 2 |