Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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QCISD/6-31G**
30 | |||||||||||||||||||||||||||||||
25 | |||||||||||||||||||||||||||||||
20 | |||||||||||||||||||||||||||||||
15 | |||||||||||||||||||||||||||||||
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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 |
---|---|
2.073 | 0.224 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | S2+ | sulfur diatomic cation | 1.844 |
Highest value | S4 | Sulfur tetramer | 3.255 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
S2- | sulfur diatomic anion | 2.033 | 1 | 2 |
S2 | Sulfur diatomic | 1.916 | 1 | 2 |
S2+ | sulfur diatomic cation | 1.844 | 1 | 2 |
HS2 | Thiosulfeno radical | 2.004 | 1 | 2 |
H2S2 | Disulfane | 2.083 | 1 | 2 |
H2S2+ | hydrogen disulfide cation | 2.014 | 1 | 2 |
S3- | Sulfur trimer anion | 2.019 | 1 | 2 |
2.019 | 1 | 3 | ||
S3 | Sulfur trimer | 1.942 | 1 | 2 |
1.942 | 1 | 3 | ||
S3+ | Sulfur trimer cation | 1.954 | 1 | 2 |
1.954 | 1 | 3 | ||
SSO | Disulfur monoxide | 1.910 | 2 | 3 |
HSSSH | trisulfane | 2.080 | 1 | 2 |
2.080 | 1 | 3 | ||
CH3SSH | Hydrogen methyl disulfide | 2.075 | 2 | 3 |
Si3H8 | trisilane | 2.341 | 1 | 2 |
2.341 | 1 | 3 | ||
S4 | Sulfur tetramer | 2.125 | 1 | 2 |
1.932 | 1 | 3 | ||
1.932 | 2 | 4 | ||
3.255 | 3 | 4 | ||
FSSF | Difluorodisulfane | 1.944 | 1 | 2 |
S2F2 | Thio-thionyl fluoride | 1.885 | 1 | 2 |
ClSSCl | Disulfur dichloride | 1.999 | 1 | 2 |
CH3SSCH3 | Disulfide, dimethyl | 2.067 | 1 | 2 |
CH3SSSCH3 | dimethyl trisulfide | 2.075 | 1 | 2 |
2.075 | 1 | 3 | ||
S8 | Octasulfur | 2.079 | 1 | 5 |
2.079 | 4 | 5 | ||
2.079 | 3 | 6 | ||
2.079 | 4 | 6 | ||
2.079 | 2 | 7 | ||
2.079 | 3 | 7 | ||
2.079 | 1 | 8 | ||
2.079 | 2 | 8 | ||
S2F10 | disulphur decafluoride | 2.245 | 1 | 2 |