Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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CCSD(T)/aug-cc-pVDZ
25 | |||||||||||||||||||||||||
20 | |||||||||||||||||||||||||
15 | |||||||||||||||||||||||||
10 | |||||||||||||||||||||||||
5 | |||||||||||||||||||||||||
0 | |||||||||||||||||||||||||
1.45 | 1.50 | 1.55 | 1.60 | 1.65 | 1.70 | 1.75 | 1.80 | ||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.530 | 0.067 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | SO2F2 | Sulfuryl fluoride | 1.457 |
Highest value | HSO4- | bisulfate anion | 1.727 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
SO- | sulfur monoxide anion | 1.638 | 1 | 2 |
SO | Sulfur monoxide | 1.540 | 1 | 2 |
HSO+ | Sulfur Monoxide, S-protonated | 1.503 | 1 | 2 |
SOH+ | Sulfur Monoxide, protonated | 1.598 | 1 | 2 |
SO2- | Sulfur dioxide anion | 1.575 | 1 | 2 |
1.575 | 1 | 3 | ||
SO2 | Sulfur dioxide | 1.497 | 1 | 2 |
1.497 | 1 | 3 | ||
SO2+ | Sulfur dioxide cation | 1.489 | 1 | 2 |
1.489 | 1 | 3 | ||
SSO | Disulfur monoxide | 1.522 | 1 | 2 |
NSO | sulfinyl amidogen | 1.515 | 1 | 3 |
ClSO | Sulfur chloride oxide | 1.516 | 2 | 3 |
SO2H+ | protonated sulfur dioxide | 1.597 | 1 | 2 |
1.467 | 1 | 3 | ||
SO3- | Sulfur trioxide anion | 1.541 | 1 | 2 |
1.541 | 1 | 3 | ||
1.541 | 1 | 4 | ||
SO3 | Sulfur trioxide | 1.479 | 1 | 2 |
1.479 | 1 | 3 | ||
1.479 | 1 | 4 | ||
SO3+ | Sulfur trioxide cation | 1.486 | 1 | 2 |
1.486 | 1 | 3 | ||
1.486 | 1 | 4 | ||
F2SO | Thionyl Fluoride | 1.469 | 1 | 2 |
HSO3 | Hydroxysulfonyl radical | 1.690 | 1 | 2 |
1.506 | 1 | 3 | ||
1.496 | 1 | 4 | ||
H2SO3 | Sulfurous acid | 1.507 | 1 | 2 |
1.687 | 1 | 3 | ||
1.687 | 1 | 4 | ||
SO2F2 | Sulfuryl fluoride | 1.457 | 1 | 2 |
1.457 | 1 | 3 | ||
HSO4- | bisulfate anion | 1.727 | 1 | 2 |
1.500 | 1 | 3 | ||
1.509 | 1 | 4 | ||
1.509 | 1 | 5 | ||
CH3SO2NH2 | methanesulfonamide | 1.493 | 2 | 4 |
1.493 | 2 | 5 | ||
C2H6O2S | Dimethyl sulfone | 1.499 | 1 | 2 |
1.499 | 1 | 3 |