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
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1.55 | 1.60 | 1.65 | 1.70 | 1.75 | 1.80 | 1.85 | 1.90 | ||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.692 | 0.067 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | SO+ | sulfur monoxide cation | 1.594 |
Highest value | HSO4- | bisulfate anion | 1.843 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
SO- | sulfur monoxide anion | 1.808 | 1 | 2 |
SO | Sulfur monoxide | 1.680 | 1 | 2 |
SO+ | sulfur monoxide cation | 1.594 | 1 | 2 |
HSO+ | Sulfur Monoxide, S-protonated | 1.657 | 1 | 2 |
SOH+ | Sulfur Monoxide, protonated | 1.731 | 1 | 2 |
HOSH | hydrogen thioperoxide | 1.834 | 1 | 2 |
SO2- | Sulfur dioxide anion | 1.721 | 1 | 2 |
1.721 | 1 | 3 | ||
SO2 | Sulfur dioxide | 1.644 | 1 | 2 |
1.644 | 1 | 3 | ||
ClSO | Sulfur chloride oxide | 1.675 | 2 | 3 |
SO2H+ | protonated sulfur dioxide | 1.761 | 1 | 2 |
1.610 | 1 | 3 | ||
SO3- | Sulfur trioxide anion | 1.698 | 1 | 2 |
1.698 | 1 | 3 | ||
1.698 | 1 | 4 | ||
SO3 | Sulfur trioxide | 1.645 | 1 | 2 |
1.645 | 1 | 3 | ||
1.645 | 1 | 4 | ||
F2SO | Thionyl Fluoride | 1.615 | 1 | 2 |
H2SO3 | Sulfurous acid | 1.655 | 1 | 2 |
1.815 | 1 | 3 | ||
1.815 | 1 | 4 | ||
SO4-- | sulfate | 1.688 | 1 | 2 |
1.688 | 1 | 3 | ||
1.688 | 1 | 4 | ||
1.688 | 1 | 5 | ||
SO2F2 | Sulfuryl fluoride | 1.621 | 1 | 2 |
1.621 | 1 | 3 | ||
HSO4- | bisulfate anion | 1.843 | 1 | 2 |
1.651 | 1 | 3 | ||
1.659 | 1 | 4 | ||
1.659 | 1 | 5 | ||
CH3SO2NH2 | methanesulfonamide | 1.664 | 2 | 4 |
1.664 | 2 | 5 | ||
C2H6O2S | Dimethyl sulfone | 1.672 | 1 | 2 |
1.672 | 1 | 3 | ||
MgSO4 | Magnesium Sulfate | 1.819 | 2 | 3 |
1.819 | 2 | 4 | ||
1.644 | 2 | 5 | ||
1.644 | 2 | 6 | ||
SOF4 | Sulfur tetrafluoride oxide | 1.617 | 1 | 2 |
C4H6OS | Vinyl sulfoxide | 1.720 | 1 | 2 |