Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B1B95/STO-3G
35 | ||||||||||||||||||||||||||||||||||
30 | ||||||||||||||||||||||||||||||||||
25 | ||||||||||||||||||||||||||||||||||
20 | ||||||||||||||||||||||||||||||||||
15 | ||||||||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||||||||
5 | ||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||
1.50 | 1.55 | 1.60 | 1.65 | 1.70 | 1.75 | 1.80 | 1.85 | 1.90 | 1.95 | 2.00 | ||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.656 | 0.087 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HSO3 | Hydroxysulfonyl radical | 1.526 |
Highest value | HSO4- | bisulfate anion | 1.943 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
SO- | sulfur monoxide anion | 1.687 | 1 | 2 |
SO | Sulfur monoxide | 1.585 | 1 | 2 |
SO+ | sulfur monoxide cation | 1.535 | 1 | 2 |
HSO+ | Sulfur Monoxide, S-protonated | 1.581 | 1 | 2 |
SOH+ | Sulfur Monoxide, protonated | 1.641 | 1 | 2 |
HOSH | hydrogen thioperoxide | 1.741 | 1 | 2 |
SO2- | Sulfur dioxide anion | 1.686 | 1 | 2 |
1.686 | 1 | 3 | ||
SO2 | Sulfur dioxide | 1.604 | 1 | 2 |
1.604 | 1 | 3 | ||
SO2+ | Sulfur dioxide cation | 1.612 | 1 | 2 |
1.612 | 1 | 3 | ||
SSO | Disulfur monoxide | 1.612 | 1 | 2 |
NSO | sulfinyl amidogen | 1.645 | 1 | 3 |
ClSO | Sulfur chloride oxide | 1.596 | 2 | 3 |
SO2H+ | protonated sulfur dioxide | 1.694 | 1 | 2 |
1.564 | 1 | 3 | ||
SO3- | Sulfur trioxide anion | 1.692 | 1 | 2 |
1.692 | 1 | 3 | ||
1.692 | 1 | 4 | ||
SO3 | Sulfur trioxide | 1.619 | 1 | 2 |
1.619 | 1 | 3 | ||
1.619 | 1 | 4 | ||
SO3+ | Sulfur trioxide cation | 1.639 | 1 | 2 |
1.639 | 1 | 3 | ||
1.639 | 1 | 4 | ||
F2SO | Thionyl Fluoride | 1.580 | 1 | 2 |
SOCl2 | thionyl chloride | 1.560 | 1 | 2 |
HSO3 | Hydroxysulfonyl radical | 1.690 | 1 | 2 |
1.526 | 1 | 3 | ||
1.676 | 1 | 4 | ||
H2SO3 | Sulfurous acid | 1.601 | 1 | 2 |
1.791 | 1 | 3 | ||
1.791 | 1 | 4 | ||
CH3SOCH3 | Dimethyl sulfoxide | 1.617 | 1 | 2 |
SO2F2 | Sulfuryl fluoride | 1.600 | 1 | 2 |
1.600 | 1 | 3 | ||
SO2Cl2 | Sulfuryl chloride | 1.594 | 1 | 2 |
1.594 | 1 | 3 | ||
HSO4- | bisulfate anion | 1.943 | 1 | 2 |
1.639 | 1 | 3 | ||
1.642 | 1 | 4 | ||
1.642 | 1 | 5 | ||
HSO3F | Fluorosulfonic acid | 1.828 | 1 | 3 |
1.606 | 3 | 5 | ||
1.601 | 3 | 6 | ||
H2SO4 | Sulfuric acid | 1.607 | 1 | 2 |
1.607 | 1 | 3 | ||
1.829 | 1 | 4 | ||
1.829 | 1 | 5 | ||
CH3SO2NH2 | methanesulfonamide | 1.615 | 2 | 4 |
1.615 | 2 | 5 | ||
C2H6O2S | Dimethyl sulfone | 1.619 | 1 | 2 |
1.619 | 1 | 3 | ||
MgSO4 | Magnesium Sulfate | 1.847 | 2 | 3 |
1.847 | 2 | 4 | ||
1.615 | 2 | 5 | ||
1.615 | 2 | 6 | ||
SOF4 | Sulfur tetrafluoride oxide | 1.597 | 1 | 2 |
C3H4O2S | 2H-Thiete-1,1-dioxide | 1.615 | 1 | 2 |
1.615 | 1 | 3 | ||
C2H6O3S | Sulfurous acid, dimethyl ester | 1.598 | 1 | 2 |
1.856 | 1 | 3 | ||
1.858 | 1 | 4 | ||
C4H6OS | Vinyl sulfoxide | 1.656 | 1 | 2 |
C3H8O2S | (Methylsulfonyl)ethane | 1.641 | 12 | 13 |
1.620 | 12 | 14 | ||
C4H10OS | Diethyl sulfoxide | 1.637 | 14 | 15 |