Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B3LYP/cc-pVTZ
40 | |||||||||||||||||||||||||
35 | |||||||||||||||||||||||||
30 | |||||||||||||||||||||||||
25 | |||||||||||||||||||||||||
20 | |||||||||||||||||||||||||
15 | |||||||||||||||||||||||||
10 | |||||||||||||||||||||||||
5 | |||||||||||||||||||||||||
0 | |||||||||||||||||||||||||
1.40 | 1.45 | 1.50 | 1.55 | 1.60 | 1.65 | 1.70 | 1.75 | ||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.496 | 0.074 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | SO2F2 | Sulfuryl fluoride | 1.421 |
Highest value | HSO4- | bisulfate anion | 1.692 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
SO- | sulfur monoxide anion | 1.603 | 1 | 2 |
SO | Sulfur monoxide | 1.500 | 1 | 2 |
SO+ | sulfur monoxide cation | 1.431 | 1 | 2 |
HSO+ | Sulfur Monoxide, S-protonated | 1.448 | 1 | 2 |
SOH+ | Sulfur Monoxide, protonated | 1.548 | 1 | 2 |
HOSH | hydrogen thioperoxide | 1.683 | 1 | 2 |
SO2- | Sulfur dioxide anion | 1.529 | 1 | 2 |
1.529 | 1 | 3 | ||
SO2 | Sulfur dioxide | 1.450 | 1 | 2 |
1.450 | 1 | 3 | ||
SO2+ | Sulfur dioxide cation | 1.440 | 1 | 2 |
1.440 | 1 | 3 | ||
SSO | Disulfur monoxide | 1.473 | 1 | 2 |
NSO | sulfinyl amidogen | 1.571 | 1 | 3 |
ClSO | Sulfur chloride oxide | 1.478 | 2 | 3 |
SO2H+ | protonated sulfur dioxide | 1.546 | 1 | 2 |
1.423 | 1 | 3 | ||
SO3- | Sulfur trioxide anion | 1.498 | 1 | 2 |
1.498 | 1 | 3 | ||
1.498 | 1 | 4 | ||
SO3 | Sulfur trioxide | 1.439 | 1 | 2 |
1.439 | 1 | 3 | ||
1.439 | 1 | 4 | ||
SO3+ | Sulfur trioxide cation | 1.440 | 1 | 2 |
1.440 | 1 | 3 | ||
1.440 | 1 | 4 | ||
F2SO | Thionyl Fluoride | 1.434 | 1 | 2 |
SOCl2 | thionyl chloride | 1.449 | 1 | 2 |
HSO3 | Hydroxysulfonyl radical | 1.646 | 1 | 2 |
1.464 | 1 | 3 | ||
1.456 | 1 | 4 | ||
H2SO3 | Sulfurous acid | 1.467 | 1 | 2 |
1.646 | 1 | 3 | ||
1.646 | 1 | 4 | ||
CH3SOCH3 | Dimethyl sulfoxide | 1.501 | 1 | 2 |
SO4-- | sulfate | 1.512 | 1 | 2 |
1.512 | 1 | 3 | ||
1.512 | 1 | 4 | ||
1.512 | 1 | 5 | ||
SO2F2 | Sulfuryl fluoride | 1.421 | 1 | 2 |
1.421 | 1 | 3 | ||
SO2Cl2 | Sulfuryl chloride | 1.434 | 1 | 2 |
1.434 | 1 | 3 | ||
HSO4- | bisulfate anion | 1.692 | 1 | 2 |
1.461 | 1 | 3 | ||
1.470 | 1 | 4 | ||
1.470 | 1 | 5 | ||
HSO3F | Fluorosulfonic acid | 1.592 | 1 | 3 |
1.431 | 3 | 5 | ||
1.423 | 3 | 6 | ||
H2SO4 | Sulfuric acid | 1.434 | 1 | 2 |
1.434 | 1 | 3 | ||
1.609 | 1 | 4 | ||
1.609 | 1 | 5 | ||
CH3SO2NH2 | methanesulfonamide | 1.452 | 2 | 4 |
1.452 | 2 | 5 | ||
C2H6O2S | Dimethyl sulfone | 1.457 | 1 | 2 |
1.457 | 1 | 3 | ||
MgSO4 | Magnesium Sulfate | 1.613 | 2 | 3 |
1.613 | 2 | 4 | ||
1.446 | 2 | 5 | ||
1.446 | 2 | 6 | ||
SOF4 | Sulfur tetrafluoride oxide | 1.426 | 1 | 2 |
C3H4O2S | 2H-Thiete-1,1-dioxide | 1.453 | 1 | 2 |
1.453 | 1 | 3 | ||
C2H6O3S | Sulfurous acid, dimethyl ester | 1.467 | 1 | 2 |
1.650 | 1 | 3 | ||
1.650 | 1 | 4 | ||
C4H6OS | Vinyl sulfoxide | 1.498 | 1 | 2 |
C3H8O2S | (Methylsulfonyl)ethane | 1.459 | 12 | 13 |
1.458 | 12 | 14 | ||
C4H10OS | Diethyl sulfoxide | 1.505 | 14 | 15 |