Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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LSDA/3-21G
20 | |||||||||||||||||||||||||||||||
15 | |||||||||||||||||||||||||||||||
10 | |||||||||||||||||||||||||||||||
5 | |||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||
1.45 | 1.50 | 1.55 | 1.60 | 1.65 | 1.70 | 1.75 | 1.80 | 1.85 | 1.90 | ||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.604 | 0.068 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | MgSO4 | Magnesium Sulfate | 1.455 |
Highest value | C2H6O3S | Sulfurous acid, dimethyl ester | 1.802 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
SO- | sulfur monoxide anion | 1.652 | 1 | 2 |
SO | Sulfur monoxide | 1.624 | 1 | 2 |
SO+ | sulfur monoxide cation | 1.462 | 1 | 2 |
SO2- | Sulfur dioxide anion | 1.661 | 1 | 2 |
1.661 | 1 | 3 | ||
SO2 | Sulfur dioxide | 1.584 | 1 | 2 |
1.584 | 1 | 3 | ||
SO2+ | Sulfur dioxide cation | 1.590 | 1 | 2 |
1.590 | 1 | 3 | ||
SSO | Disulfur monoxide | 1.603 | 1 | 2 |
SO3- | Sulfur trioxide anion | 1.627 | 1 | 2 |
1.627 | 1 | 3 | ||
1.627 | 1 | 4 | ||
SO3 | Sulfur trioxide | 1.573 | 1 | 2 |
1.573 | 1 | 3 | ||
1.573 | 1 | 4 | ||
SO3+ | Sulfur trioxide cation | 1.595 | 1 | 2 |
1.595 | 1 | 3 | ||
1.595 | 1 | 4 | ||
SOCl2 | thionyl chloride | 1.572 | 1 | 2 |
SO4-- | sulfate | 1.608 | 1 | 2 |
1.608 | 1 | 3 | ||
1.608 | 1 | 4 | ||
1.608 | 1 | 5 | ||
SO2Cl2 | Sulfuryl chloride | 1.565 | 1 | 2 |
1.565 | 1 | 3 | ||
HSO3F | Fluorosulfonic acid | 1.716 | 1 | 3 |
1.555 | 3 | 5 | ||
1.547 | 3 | 6 | ||
H2SO4 | Sulfuric acid | 1.561 | 1 | 2 |
1.561 | 1 | 3 | ||
1.718 | 1 | 4 | ||
1.718 | 1 | 5 | ||
C2H6O2S | Dimethyl sulfone | 1.579 | 1 | 2 |
1.579 | 1 | 3 | ||
MgSO4 | Magnesium Sulfate | 1.629 | 2 | 3 |
1.629 | 2 | 4 | ||
1.455 | 2 | 5 | ||
1.455 | 2 | 6 | ||
C3H4O2S | 2H-Thiete-1,1-dioxide | 1.579 | 1 | 2 |
1.579 | 1 | 3 | ||
C2H6O3S | Sulfurous acid, dimethyl ester | 1.595 | 1 | 2 |
1.802 | 1 | 3 | ||
1.801 | 1 | 4 | ||
C4H6OS | Vinyl sulfoxide | 1.639 | 1 | 2 |
C3H8O2S | (Methylsulfonyl)ethane | 1.588 | 12 | 13 |
1.580 | 12 | 14 |