Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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QCISD(T)/cc-pVDZ
20 | ||||||||||||||||||||||||||||
15 | ||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||
5 | ||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||
1.40 | 1.45 | 1.50 | 1.55 | 1.60 | 1.65 | 1.70 | 1.75 | 1.80 | ||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.519 | 0.069 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | SO2F2 | Sulfuryl fluoride | 1.447 |
Highest value | HSO4- | bisulfate anion | 1.721 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
SO- | sulfur monoxide anion | 1.654 | 1 | 2 |
SO | Sulfur monoxide | 1.536 | 1 | 2 |
HSO+ | Sulfur Monoxide, S-protonated | 1.496 | 1 | 2 |
SOH+ | Sulfur Monoxide, protonated | 1.590 | 1 | 2 |
SO2- | Sulfur dioxide anion | 1.568 | 1 | 2 |
1.568 | 1 | 3 | ||
SO2 | Sulfur dioxide | 1.490 | 1 | 2 |
1.490 | 1 | 3 | ||
SO2+ | Sulfur dioxide cation | 1.484 | 1 | 2 |
1.484 | 1 | 3 | ||
SSO | Disulfur monoxide | 1.516 | 1 | 2 |
NSO | sulfinyl amidogen | 1.508 | 1 | 3 |
ClSO | Sulfur chloride oxide | 1.512 | 2 | 3 |
SO2H+ | protonated sulfur dioxide | 1.589 | 1 | 2 |
1.460 | 1 | 3 | ||
SO3- | Sulfur trioxide anion | 1.530 | 1 | 2 |
1.530 | 1 | 3 | ||
1.530 | 1 | 4 | ||
SO3 | Sulfur trioxide | 1.470 | 1 | 2 |
1.470 | 1 | 3 | ||
1.470 | 1 | 4 | ||
SO3+ | Sulfur trioxide cation | 1.479 | 1 | 2 |
1.479 | 1 | 3 | ||
1.479 | 1 | 4 | ||
F2SO | Thionyl Fluoride | 1.460 | 1 | 2 |
SOCl2 | thionyl chloride | 1.481 | 1 | 2 |
H2SO3 | Sulfurous acid | 1.495 | 1 | 2 |
1.679 | 1 | 3 | ||
1.679 | 1 | 4 | ||
SO2F2 | Sulfuryl fluoride | 1.447 | 1 | 2 |
1.447 | 1 | 3 | ||
HSO4- | bisulfate anion | 1.721 | 1 | 2 |
1.487 | 1 | 3 | ||
1.496 | 1 | 4 | ||
1.496 | 1 | 5 | ||
H2SO4 | Sulfuric acid | 1.459 | 1 | 2 |
1.459 | 1 | 3 | ||
1.641 | 1 | 4 | ||
1.641 | 1 | 5 | ||
CH3SO2NH2 | methanesulfonamide | 1.480 | 2 | 4 |
1.480 | 2 | 5 | ||
C2H6O2S | Dimethyl sulfone | 1.484 | 1 | 2 |
1.484 | 1 | 3 | ||
SOF4 | Sulfur tetrafluoride oxide | 1.451 | 1 | 2 |