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/3-21G
30 | |||||||||||||||||||||||||
25 | |||||||||||||||||||||||||
20 | |||||||||||||||||||||||||
15 | |||||||||||||||||||||||||
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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 |
---|---|
1.636 | 0.065 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | SOF4 | Sulfur tetrafluoride oxide | 1.558 |
Highest value | HOSH | hydrogen thioperoxide | 1.802 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
SO- | sulfur monoxide anion | 1.794 | 1 | 2 |
SO | Sulfur monoxide | 1.660 | 1 | 2 |
SO+ | sulfur monoxide cation | 1.571 | 1 | 2 |
HSO+ | Sulfur Monoxide, S-protonated | 1.625 | 1 | 2 |
SOH+ | Sulfur Monoxide, protonated | 1.681 | 1 | 2 |
HOSH | hydrogen thioperoxide | 1.802 | 1 | 2 |
SO2- | Sulfur dioxide anion | 1.682 | 1 | 2 |
1.682 | 1 | 3 | ||
SO2 | Sulfur dioxide | 1.605 | 1 | 2 |
1.605 | 1 | 3 | ||
SSO | Disulfur monoxide | 1.616 | 1 | 2 |
ClSO | Sulfur chloride oxide | 1.640 | 2 | 3 |
SO2H+ | protonated sulfur dioxide | 1.701 | 1 | 2 |
1.579 | 1 | 3 | ||
SO3- | Sulfur trioxide anion | 1.642 | 1 | 2 |
1.642 | 1 | 3 | ||
1.642 | 1 | 4 | ||
SO3 | Sulfur trioxide | 1.589 | 1 | 2 |
1.589 | 1 | 3 | ||
1.589 | 1 | 4 | ||
F2SO | Thionyl Fluoride | 1.569 | 1 | 2 |
H2SO3 | Sulfurous acid | 1.610 | 1 | 2 |
1.756 | 1 | 3 | ||
1.756 | 1 | 4 | ||
SO4-- | sulfate | 1.616 | 1 | 2 |
1.616 | 1 | 3 | ||
1.616 | 1 | 4 | ||
1.616 | 1 | 5 | ||
SO2F2 | Sulfuryl fluoride | 1.560 | 1 | 2 |
1.560 | 1 | 3 | ||
SO2Cl2 | Sulfuryl chloride | 1.601 | 1 | 2 |
1.601 | 1 | 3 | ||
HSO4- | bisulfate anion | 1.768 | 1 | 2 |
1.587 | 1 | 3 | ||
1.591 | 1 | 4 | ||
1.591 | 1 | 5 | ||
HSO3F | Fluorosulfonic acid | 1.707 | 1 | 3 |
1.571 | 3 | 5 | ||
1.565 | 3 | 6 | ||
H2SO4 | Sulfuric acid | 1.578 | 1 | 2 |
1.578 | 1 | 3 | ||
1.712 | 1 | 4 | ||
1.712 | 1 | 5 | ||
CH3SO2NH2 | methanesulfonamide | 1.602 | 2 | 4 |
1.602 | 2 | 5 | ||
C2H6O2S | Dimethyl sulfone | 1.609 | 1 | 2 |
1.609 | 1 | 3 | ||
MgSO4 | Magnesium Sulfate | 1.744 | 2 | 3 |
1.744 | 2 | 4 | ||
1.585 | 2 | 5 | ||
1.585 | 2 | 6 | ||
SOF4 | Sulfur tetrafluoride oxide | 1.558 | 1 | 2 |
C4H6OS | Vinyl sulfoxide | 1.677 | 1 | 2 |