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=FULL/6-311G*
12 | |||||||||||||||||||||||||||||||||||||
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4 | |||||||||||||||||||||||||||||||||||||
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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 |
---|---|
2.071 | 0.226 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | S2F2 | Thio-thionyl fluoride | 1.855 |
Highest value | S4 | Sulfur tetramer | 2.783 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
S2- | sulfur diatomic anion | 2.040 | 1 | 2 |
S2 | Sulfur diatomic | 1.919 | 1 | 2 |
S2+ | sulfur diatomic cation | 1.864 | 1 | 2 |
HS2 | Thiosulfeno radical | 1.987 | 1 | 2 |
H2S2 | Disulfane | 2.080 | 1 | 2 |
H2S2+ | hydrogen disulfide cation | 2.013 | 1 | 2 |
S3- | Sulfur trimer anion | 2.014 | 1 | 2 |
2.014 | 1 | 3 | ||
S3 | Sulfur trimer | 1.949 | 1 | 2 |
1.949 | 1 | 3 | ||
S3+ | Sulfur trimer cation | 1.938 | 1 | 2 |
1.938 | 1 | 3 | ||
SSO | Disulfur monoxide | 1.917 | 2 | 3 |
ClS2 | Sulfur chloride | 1.901 | 2 | 3 |
HSSSH | trisulfane | 2.076 | 1 | 2 |
2.076 | 1 | 3 | ||
CH3SSH | Hydrogen methyl disulfide | 2.072 | 2 | 3 |
Si3H8 | trisilane | 2.338 | 1 | 2 |
2.338 | 1 | 3 | ||
S4 | Sulfur tetramer | 2.783 | 1 | 2 |
1.945 | 1 | 3 | ||
1.945 | 2 | 4 | ||
2.783 | 3 | 4 | ||
FSSF | Difluorodisulfane | 1.916 | 1 | 2 |
S2F2 | Thio-thionyl fluoride | 1.855 | 1 | 2 |
ClSSCl | Disulfur dichloride | 1.977 | 1 | 2 |
CH3SSCH3 | Disulfide, dimethyl | 2.064 | 1 | 2 |
CH3SSSCH3 | dimethyl trisulfide | 2.070 | 1 | 2 |
2.070 | 1 | 3 | ||
S2F10 | disulphur decafluoride | 2.315 | 1 | 2 |