Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B3LYP/6-31G
25 | ||||||||||||||||||||||||||||
20 | ||||||||||||||||||||||||||||
15 | ||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||
5 | ||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||
1.55 | 1.60 | 1.65 | 1.70 | 1.75 | 1.80 | 1.85 | 1.90 | 1.95 | ||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.667 | 0.075 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | SO+ | sulfur monoxide cation | 1.558 |
Highest value | HSO4- | bisulfate anion | 1.869 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
SO- | sulfur monoxide anion | 1.763 | 1 | 2 |
SO | Sulfur monoxide | 1.637 | 1 | 2 |
SO+ | sulfur monoxide cation | 1.558 | 1 | 2 |
HSO+ | Sulfur Monoxide, S-protonated | 1.604 | 1 | 2 |
SOH+ | Sulfur Monoxide, protonated | 1.667 | 1 | 2 |
HOSH | hydrogen thioperoxide | 1.821 | 1 | 2 |
SO2- | Sulfur dioxide anion | 1.693 | 1 | 2 |
1.693 | 1 | 3 | ||
SO2 | Sulfur dioxide | 1.611 | 1 | 2 |
1.611 | 1 | 3 | ||
SO2+ | Sulfur dioxide cation | 1.620 | 1 | 2 |
1.620 | 1 | 3 | ||
SSO | Disulfur monoxide | 1.633 | 1 | 2 |
NSO | sulfinyl amidogen | 1.663 | 1 | 3 |
ClSO | Sulfur chloride oxide | 1.629 | 2 | 3 |
SO2H+ | protonated sulfur dioxide | 1.707 | 1 | 2 |
1.574 | 1 | 3 | ||
SO3- | Sulfur trioxide anion | 1.676 | 1 | 2 |
1.676 | 1 | 3 | ||
1.676 | 1 | 4 | ||
SO3 | Sulfur trioxide | 1.616 | 1 | 2 |
1.616 | 1 | 3 | ||
1.616 | 1 | 4 | ||
SO3+ | Sulfur trioxide cation | 1.635 | 1 | 2 |
1.635 | 1 | 3 | ||
1.635 | 1 | 4 | ||
F2SO | Thionyl Fluoride | 1.576 | 1 | 2 |
SOCl2 | thionyl chloride | 1.597 | 1 | 2 |
HSO3 | Hydroxysulfonyl radical | 1.815 | 1 | 2 |
1.641 | 1 | 3 | ||
1.671 | 1 | 4 | ||
H2SO3 | Sulfurous acid | 1.622 | 1 | 2 |
1.808 | 1 | 3 | ||
1.808 | 1 | 4 | ||
CH3SOCH3 | Dimethyl sulfoxide | 1.683 | 1 | 2 |
SO4-- | sulfate | 1.675 | 1 | 2 |
1.675 | 1 | 3 | ||
1.675 | 1 | 4 | ||
1.675 | 1 | 5 | ||
SO2F2 | Sulfuryl fluoride | 1.592 | 1 | 2 |
1.592 | 1 | 3 | ||
SO2Cl2 | Sulfuryl chloride | 1.607 | 1 | 2 |
1.607 | 1 | 3 | ||
HSO4- | bisulfate anion | 1.869 | 1 | 2 |
1.629 | 1 | 3 | ||
1.639 | 1 | 4 | ||
1.639 | 1 | 5 | ||
HSO3F | Fluorosulfonic acid | 1.779 | 1 | 3 |
1.605 | 3 | 5 | ||
1.594 | 3 | 6 | ||
H2SO4 | Sulfuric acid | 1.609 | 1 | 2 |
1.609 | 1 | 3 | ||
1.794 | 1 | 4 | ||
1.794 | 1 | 5 | ||
CH3SO2NH2 | methanesulfonamide | 1.637 | 2 | 4 |
1.637 | 2 | 5 | ||
C2H6O2S | Dimethyl sulfone | 1.644 | 1 | 2 |
1.644 | 1 | 3 | ||
MgSO4 | Magnesium Sulfate | 1.817 | 2 | 3 |
1.817 | 2 | 4 | ||
1.616 | 2 | 5 | ||
1.616 | 2 | 6 | ||
SOF4 | Sulfur tetrafluoride oxide | 1.587 | 1 | 2 |
C3H4O2S | 2H-Thiete-1,1-dioxide | 1.638 | 1 | 2 |
1.638 | 1 | 3 | ||
C2H6O3S | Sulfurous acid, dimethyl ester | 1.623 | 1 | 2 |
1.831 | 1 | 3 | ||
1.831 | 1 | 4 | ||
C4H6OS | Vinyl sulfoxide | 1.688 | 1 | 2 |
C3H8O2S | (Methylsulfonyl)ethane | 1.646 | 12 | 13 |
1.644 | 12 | 14 | ||
C4H10OS | Diethyl sulfoxide | 1.688 | 14 | 15 |