Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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mPW1PW91/STO-3G
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 | 0.078 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HSO3 | Hydroxysulfonyl radical | 1.525 |
Highest value | HSO4- | bisulfate anion | 1.946 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
SO- | sulfur monoxide anion | 1.689 | 1 | 2 |
SO | Sulfur monoxide | 1.587 | 1 | 2 |
SO+ | sulfur monoxide cation | 1.538 | 1 | 2 |
HSO+ | Sulfur Monoxide, S-protonated | 1.584 | 1 | 2 |
SOH+ | Sulfur Monoxide, protonated | 1.647 | 1 | 2 |
HOSH | hydrogen thioperoxide | 1.743 | 1 | 2 |
SO2- | Sulfur dioxide anion | 1.685 | 1 | 2 |
1.685 | 1 | 3 | ||
SO2 | Sulfur dioxide | 1.606 | 1 | 2 |
1.606 | 1 | 3 | ||
SO2+ | Sulfur dioxide cation | 1.616 | 1 | 2 |
1.616 | 1 | 3 | ||
SSO | Disulfur monoxide | 1.614 | 1 | 2 |
NSO | sulfinyl amidogen | 1.649 | 1 | 3 |
ClSO | Sulfur chloride oxide | 1.600 | 2 | 3 |
SO2H+ | protonated sulfur dioxide | 1.697 | 1 | 2 |
1.566 | 1 | 3 | ||
SO3- | Sulfur trioxide anion | 1.693 | 1 | 2 |
1.693 | 1 | 3 | ||
1.693 | 1 | 4 | ||
SO3 | Sulfur trioxide | 1.622 | 1 | 2 |
1.622 | 1 | 3 | ||
1.622 | 1 | 4 | ||
SO3+ | Sulfur trioxide cation | 1.642 | 1 | 2 |
1.642 | 1 | 3 | ||
1.642 | 1 | 4 | ||
F2SO | Thionyl Fluoride | 1.582 | 1 | 2 |
SOCl2 | thionyl chloride | 1.560 | 1 | 2 |
HSO3 | Hydroxysulfonyl radical | 1.691 | 1 | 2 |
1.525 | 1 | 3 | ||
1.679 | 1 | 4 | ||
H2SO3 | Sulfurous acid | 1.601 | 1 | 2 |
1.795 | 1 | 3 | ||
1.795 | 1 | 4 | ||
CH3SOCH3 | Dimethyl sulfoxide | 1.620 | 1 | 2 |
SO4-- | sulfate | 1.716 | 1 | 2 |
1.716 | 1 | 3 | ||
1.716 | 1 | 4 | ||
1.716 | 1 | 5 | ||
SO2F2 | Sulfuryl fluoride | 1.602 | 1 | 2 |
1.602 | 1 | 3 | ||
HSO4- | bisulfate anion | 1.946 | 1 | 2 |
1.642 | 1 | 3 | ||
1.644 | 1 | 4 | ||
1.644 | 1 | 5 | ||
CH3SO2NH2 | methanesulfonamide | 1.617 | 2 | 4 |
1.617 | 2 | 5 | ||
C2H6O2S | Dimethyl sulfone | 1.622 | 1 | 2 |
1.622 | 1 | 3 | ||
MgSO4 | Magnesium Sulfate | 1.849 | 2 | 3 |
1.849 | 2 | 4 | ||
1.617 | 2 | 5 | ||
1.617 | 2 | 6 | ||
SOF4 | Sulfur tetrafluoride oxide | 1.600 | 1 | 2 |
C4H6OS | Vinyl sulfoxide | 1.663 | 1 | 2 |