Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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PBE1PBE/STO-3G
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 |
---|---|
1.652 | 0.091 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | SO+ | sulfur monoxide cation | 1.538 |
Highest value | HSO4- | bisulfate anion | 1.942 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
SO | Sulfur monoxide | 1.586 | 1 | 2 |
SO+ | sulfur monoxide cation | 1.538 | 1 | 2 |
HSO+ | Sulfur Monoxide, S-protonated | 1.583 | 1 | 2 |
SOH+ | Sulfur Monoxide, protonated | 1.646 | 1 | 2 |
HOSH | hydrogen thioperoxide | 1.741 | 1 | 2 |
SO2 | Sulfur dioxide | 1.605 | 1 | 2 |
1.605 | 1 | 3 | ||
SSO | Disulfur monoxide | 1.613 | 1 | 2 |
NSO | sulfinyl amidogen | 1.647 | 1 | 3 |
ClSO | Sulfur chloride oxide | 1.599 | 2 | 3 |
SO2H+ | protonated sulfur dioxide | 1.696 | 1 | 2 |
1.565 | 1 | 3 | ||
SO3 | Sulfur trioxide | 1.620 | 1 | 2 |
1.620 | 1 | 3 | ||
1.620 | 1 | 4 | ||
F2SO | Thionyl Fluoride | 1.581 | 1 | 2 |
H2SO3 | Sulfurous acid | 1.600 | 1 | 2 |
1.792 | 1 | 3 | ||
1.792 | 1 | 4 | ||
CH3SOCH3 | Dimethyl sulfoxide | 1.618 | 1 | 2 |
HSO4- | bisulfate anion | 1.942 | 1 | 2 |
1.639 | 1 | 3 | ||
1.642 | 1 | 4 | ||
1.642 | 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 |