Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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HSEh1PBE/6-31G
16 | ||||||||||||||||||||||||||||
14 | ||||||||||||||||||||||||||||
12 | ||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||
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 |
---|---|
1.643 | 0.076 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HSO3 | Hydroxysulfonyl radical | 1.520 |
Highest value | HSO4- | bisulfate anion | 1.840 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
SO | Sulfur monoxide | 1.626 | 1 | 2 |
SO+ | sulfur monoxide cation | 1.548 | 1 | 2 |
HSO+ | Sulfur Monoxide, S-protonated | 1.594 | 1 | 2 |
SOH+ | Sulfur Monoxide, protonated | 1.656 | 1 | 2 |
HOSH | hydrogen thioperoxide | 1.803 | 1 | 2 |
SO2 | Sulfur dioxide | 1.601 | 1 | 2 |
1.601 | 1 | 3 | ||
SSO | Disulfur monoxide | 1.622 | 1 | 2 |
NSO | sulfinyl amidogen | 1.654 | 1 | 3 |
ClSO | Sulfur chloride oxide | 1.621 | 2 | 3 |
SO2H+ | protonated sulfur dioxide | 1.690 | 1 | 2 |
1.565 | 1 | 3 | ||
SO3 | Sulfur trioxide | 1.604 | 1 | 2 |
1.604 | 1 | 3 | ||
1.604 | 1 | 4 | ||
F2SO | Thionyl Fluoride | 1.568 | 1 | 2 |
HSO3 | Hydroxysulfonyl radical | 1.682 | 1 | 2 |
1.520 | 1 | 3 | ||
1.657 | 1 | 4 | ||
H2SO3 | Sulfurous acid | 1.614 | 1 | 2 |
1.787 | 1 | 3 | ||
1.787 | 1 | 4 | ||
CH3SOCH3 | Dimethyl sulfoxide | 1.674 | 1 | 2 |
SO2F2 | Sulfuryl fluoride | 1.581 | 1 | 2 |
1.581 | 1 | 3 | ||
HSO4- | bisulfate anion | 1.840 | 1 | 2 |
1.618 | 1 | 3 | ||
1.627 | 1 | 4 | ||
1.627 | 1 | 5 | ||
CH3SO2NH2 | methanesulfonamide | 1.627 | 2 | 4 |
1.627 | 2 | 5 | ||
C2H6O2S | Dimethyl sulfone | 1.634 | 1 | 2 |
1.634 | 1 | 3 | ||
MgSO4 | Magnesium Sulfate | 1.789 | 2 | 3 |
1.789 | 2 | 4 | ||
1.605 | 2 | 5 | ||
1.605 | 2 | 6 | ||
SOF4 | Sulfur tetrafluoride oxide | 1.578 | 1 | 2 |