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/CEP-31G
25 | |||||||||||||||||||||||||||||||
20 | |||||||||||||||||||||||||||||||
15 | |||||||||||||||||||||||||||||||
10 | |||||||||||||||||||||||||||||||
5 | |||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||
1.55 | 1.60 | 1.65 | 1.70 | 1.75 | 1.80 | 1.85 | 1.90 | 1.95 | 2.00 | ||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.680 | 0.093 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | F2SO | Thionyl Fluoride | 1.550 |
Highest value | HSO4- | bisulfate anion | 1.950 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
SO- | sulfur monoxide anion | 1.736 | 1 | 2 |
SO | Sulfur monoxide | 1.637 | 1 | 2 |
SO+ | sulfur monoxide cation | 1.722 | 1 | 2 |
HSO+ | Sulfur Monoxide, S-protonated | 1.653 | 1 | 2 |
SOH+ | Sulfur Monoxide, protonated | 1.663 | 1 | 2 |
HOSH | hydrogen thioperoxide | 1.847 | 1 | 2 |
SO2- | Sulfur dioxide anion | 1.693 | 1 | 2 |
1.693 | 1 | 3 | ||
SO2 | Sulfur dioxide | 1.647 | 1 | 2 |
1.647 | 1 | 3 | ||
SO2+ | Sulfur dioxide cation | 1.591 | 1 | 2 |
1.591 | 1 | 3 | ||
SSO | Disulfur monoxide | 1.660 | 1 | 2 |
NSO | sulfinyl amidogen | 1.616 | 1 | 3 |
ClSO | Sulfur chloride oxide | 1.659 | 2 | 3 |
SO2H+ | protonated sulfur dioxide | 1.668 | 1 | 2 |
1.723 | 1 | 3 | ||
SO3- | Sulfur trioxide anion | 1.677 | 1 | 2 |
1.677 | 1 | 3 | ||
1.677 | 1 | 4 | ||
SO3 | Sulfur trioxide | 1.629 | 1 | 2 |
1.629 | 1 | 3 | ||
1.629 | 1 | 4 | ||
SO3+ | Sulfur trioxide cation | 1.660 | 1 | 2 |
1.660 | 1 | 3 | ||
1.660 | 1 | 4 | ||
F2SO | Thionyl Fluoride | 1.550 | 1 | 2 |
SOCl2 | thionyl chloride | 1.567 | 1 | 2 |
H2SO3 | Sulfurous acid | 1.602 | 1 | 2 |
1.853 | 1 | 3 | ||
1.853 | 1 | 4 | ||
CH3SOCH3 | Dimethyl sulfoxide | 1.711 | 1 | 2 |
SO4-- | sulfate | 1.697 | 1 | 2 |
1.697 | 1 | 3 | ||
1.697 | 1 | 4 | ||
1.697 | 1 | 5 | ||
SO2F2 | Sulfuryl fluoride | 1.576 | 1 | 2 |
1.576 | 1 | 3 | ||
SO2Cl2 | Sulfuryl chloride | 1.587 | 1 | 2 |
1.587 | 1 | 3 | ||
HSO4- | bisulfate anion | 1.950 | 1 | 2 |
1.633 | 1 | 3 | ||
1.647 | 1 | 4 | ||
1.647 | 1 | 5 | ||
HSO3F | Fluorosulfonic acid | 1.830 | 1 | 3 |
1.585 | 3 | 5 | ||
1.585 | 3 | 6 | ||
H2SO4 | Sulfuric acid | 1.598 | 1 | 2 |
1.598 | 1 | 3 | ||
1.856 | 1 | 4 | ||
1.856 | 1 | 5 | ||
CH3SO2NH2 | methanesulfonamide | 1.647 | 2 | 4 |
1.647 | 2 | 5 | ||
C2H6O2S | Dimethyl sulfone | 1.661 | 1 | 2 |
1.661 | 1 | 3 | ||
MgSO4 | Magnesium Sulfate | 1.866 | 2 | 3 |
1.866 | 2 | 4 | ||
1.609 | 2 | 5 | ||
1.609 | 2 | 6 | ||
SOF4 | Sulfur tetrafluoride oxide | 1.558 | 1 | 2 |
C2H6O3S | Sulfurous acid, dimethyl ester | 1.605 | 1 | 2 |
1.868 | 1 | 3 | ||
1.866 | 1 | 4 | ||
C4H6OS | Vinyl sulfoxide | 1.704 | 1 | 2 |
C3H8O2S | (Methylsulfonyl)ethane | 1.662 | 12 | 13 |
1.662 | 12 | 14 | ||
C4H10OS | Diethyl sulfoxide | 1.714 | 14 | 15 |