Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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BLYP/STO-3G
35 | ||||||||||||||||||||||||||||||||||||||||
30 | ||||||||||||||||||||||||||||||||||||||||
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 | 2.05 | 2.10 | 2.15 | ||||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.708 | 0.109 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | SO+ | sulfur monoxide cation | 1.577 |
Highest value | HSO4- | bisulfate anion | 2.084 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
SO- | sulfur monoxide anion | 1.730 | 1 | 2 |
SO | Sulfur monoxide | 1.626 | 1 | 2 |
SO+ | sulfur monoxide cation | 1.577 | 1 | 2 |
HSO+ | Sulfur Monoxide, S-protonated | 1.618 | 1 | 2 |
SOH+ | Sulfur Monoxide, protonated | 1.688 | 1 | 2 |
HOSH | hydrogen thioperoxide | 1.783 | 1 | 2 |
SO2- | Sulfur dioxide anion | 1.728 | 1 | 2 |
1.728 | 1 | 3 | ||
SO2 | Sulfur dioxide | 1.647 | 1 | 2 |
1.647 | 1 | 3 | ||
SO2+ | Sulfur dioxide cation | 1.661 | 1 | 2 |
1.661 | 1 | 3 | ||
SSO | Disulfur monoxide | 1.649 | 1 | 2 |
NSO | sulfinyl amidogen | 1.662 | 1 | 3 |
ClSO | Sulfur chloride oxide | 1.617 | 2 | 3 |
SO2H+ | protonated sulfur dioxide | 1.765 | 1 | 2 |
1.597 | 1 | 3 | ||
SO3- | Sulfur trioxide anion | 1.736 | 1 | 2 |
1.736 | 1 | 3 | ||
1.736 | 1 | 4 | ||
SO3 | Sulfur trioxide | 1.663 | 1 | 2 |
1.663 | 1 | 3 | ||
1.663 | 1 | 4 | ||
SO3+ | Sulfur trioxide cation | 1.687 | 1 | 2 |
1.687 | 1 | 3 | ||
1.687 | 1 | 4 | ||
F2SO | Thionyl Fluoride | 1.613 | 1 | 2 |
SOCl2 | thionyl chloride | 1.593 | 1 | 2 |
HSO3 | Hydroxysulfonyl radical | 1.898 | 1 | 2 |
1.677 | 1 | 3 | ||
1.695 | 1 | 4 | ||
H2SO3 | Sulfurous acid | 1.621 | 1 | 2 |
1.873 | 1 | 3 | ||
1.873 | 1 | 4 | ||
SO4-- | sulfate | 1.761 | 1 | 2 |
1.761 | 1 | 3 | ||
1.761 | 1 | 4 | ||
1.761 | 1 | 5 | ||
SO2F2 | Sulfuryl fluoride | 1.634 | 1 | 2 |
1.634 | 1 | 3 | ||
SO2Cl2 | Sulfuryl chloride | 1.629 | 1 | 2 |
1.629 | 1 | 3 | ||
HSO4- | bisulfate anion | 2.084 | 1 | 2 |
1.678 | 1 | 3 | ||
1.682 | 1 | 4 | ||
1.682 | 1 | 5 | ||
HSO3F | Fluorosulfonic acid | 1.919 | 1 | 3 |
1.637 | 3 | 5 | ||
1.632 | 3 | 6 | ||
H2SO4 | Sulfuric acid | 1.635 | 1 | 2 |
1.635 | 1 | 3 | ||
1.920 | 1 | 4 | ||
1.920 | 1 | 5 | ||
CH3SO2NH2 | methanesulfonamide | 1.639 | 2 | 4 |
1.639 | 2 | 5 | ||
C2H6O2S | Dimethyl sulfone | 1.639 | 1 | 2 |
1.639 | 1 | 3 | ||
MgSO4 | Magnesium Sulfate | 1.962 | 2 | 3 |
1.962 | 2 | 4 | ||
1.644 | 2 | 5 | ||
1.644 | 2 | 6 | ||
SOF4 | Sulfur tetrafluoride oxide | 1.636 | 1 | 2 |
C3H4O2S | 2H-Thiete-1,1-dioxide | 1.639 | 1 | 2 |
1.639 | 1 | 3 | ||
C2H6O3S | Sulfurous acid, dimethyl ester | 1.629 | 1 | 2 |
1.938 | 1 | 3 | ||
1.938 | 1 | 4 | ||
C4H6OS | Vinyl sulfoxide | 1.672 | 1 | 2 |
C3H8O2S | (Methylsulfonyl)ethane | 1.679 | 12 | 13 |
1.636 | 12 | 14 | ||
C4H10OS | Diethyl sulfoxide | 1.651 | 14 | 15 |