Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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mPW1PW91/3-21G
30 | |||||||||||||||||||||||||
25 | |||||||||||||||||||||||||
20 | |||||||||||||||||||||||||
15 | |||||||||||||||||||||||||
10 | |||||||||||||||||||||||||
5 | |||||||||||||||||||||||||
0 | |||||||||||||||||||||||||
1.50 | 1.55 | 1.60 | 1.65 | 1.70 | 1.75 | 1.80 | 1.85 | ||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.613 | 0.066 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HSO3 | Hydroxysulfonyl radical | 1.520 |
Highest value | HOSH | hydrogen thioperoxide | 1.777 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
SO- | sulfur monoxide anion | 1.743 | 1 | 2 |
SO | Sulfur monoxide | 1.611 | 1 | 2 |
SO+ | sulfur monoxide cation | 1.535 | 1 | 2 |
HSO+ | Sulfur Monoxide, S-protonated | 1.574 | 1 | 2 |
SOH+ | Sulfur Monoxide, protonated | 1.632 | 1 | 2 |
HOSH | hydrogen thioperoxide | 1.777 | 1 | 2 |
SO2- | Sulfur dioxide anion | 1.651 | 1 | 2 |
1.651 | 1 | 3 | ||
SO2 | Sulfur dioxide | 1.571 | 1 | 2 |
1.571 | 1 | 3 | ||
SO2+ | Sulfur dioxide cation | 1.580 | 1 | 2 |
1.580 | 1 | 3 | ||
SSO | Disulfur monoxide | 1.594 | 1 | 2 |
NSO | sulfinyl amidogen | 1.630 | 1 | 3 |
ClSO | Sulfur chloride oxide | 1.597 | 2 | 3 |
SO2H+ | protonated sulfur dioxide | 1.654 | 1 | 2 |
1.542 | 1 | 3 | ||
SO3- | Sulfur trioxide anion | 1.621 | 1 | 2 |
1.621 | 1 | 3 | ||
1.621 | 1 | 4 | ||
SO3 | Sulfur trioxide | 1.566 | 1 | 2 |
1.566 | 1 | 3 | ||
1.566 | 1 | 4 | ||
SO3+ | Sulfur trioxide cation | 1.583 | 1 | 2 |
1.583 | 1 | 3 | ||
1.583 | 1 | 4 | ||
F2SO | Thionyl Fluoride | 1.544 | 1 | 2 |
SOCl2 | thionyl chloride | 1.560 | 1 | 2 |
HSO3 | Hydroxysulfonyl radical | 1.674 | 1 | 2 |
1.520 | 1 | 3 | ||
1.645 | 1 | 4 | ||
H2SO3 | Sulfurous acid | 1.583 | 1 | 2 |
1.743 | 1 | 3 | ||
1.743 | 1 | 4 | ||
CH3SOCH3 | Dimethyl sulfoxide | 1.630 | 1 | 2 |
SO4-- | sulfate | 1.606 | 1 | 2 |
1.606 | 1 | 3 | ||
1.606 | 1 | 4 | ||
1.606 | 1 | 5 | ||
SO2F2 | Sulfuryl fluoride | 1.541 | 1 | 2 |
1.541 | 1 | 3 | ||
SO2Cl2 | Sulfuryl chloride | 1.560 | 1 | 2 |
1.560 | 1 | 3 | ||
HSO4- | bisulfate anion | 1.776 | 1 | 2 |
1.572 | 1 | 3 | ||
1.577 | 1 | 4 | ||
1.577 | 1 | 5 | ||
HSO3F | Fluorosulfonic acid | 1.702 | 1 | 3 |
1.553 | 3 | 5 | ||
1.545 | 3 | 6 | ||
H2SO4 | Sulfuric acid | 1.559 | 1 | 2 |
1.559 | 1 | 3 | ||
1.707 | 1 | 4 | ||
1.707 | 1 | 5 | ||
CH3SO2NH2 | methanesulfonamide | 1.579 | 2 | 4 |
1.579 | 2 | 5 | ||
C2H6O2S | Dimethyl sulfone | 1.585 | 1 | 2 |
1.585 | 1 | 3 | ||
MgSO4 | Magnesium Sulfate | 1.732 | 2 | 3 |
1.732 | 2 | 4 | ||
1.564 | 2 | 5 | ||
1.564 | 2 | 6 | ||
SOF4 | Sulfur tetrafluoride oxide | 1.539 | 1 | 2 |
C3H4O2S | 2H-Thiete-1,1-dioxide | 1.581 | 1 | 2 |
1.581 | 1 | 3 | ||
C2H6O3S | Sulfurous acid, dimethyl ester | 1.587 | 1 | 2 |
1.764 | 1 | 3 | ||
1.764 | 1 | 4 | ||
C4H6OS | Vinyl sulfoxide | 1.645 | 1 | 2 |
C3H8O2S | (Methylsulfonyl)ethane | 1.590 | 12 | 13 |
1.586 | 12 | 14 | ||
C4H10OS | Diethyl sulfoxide | 1.641 | 14 | 15 |