Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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CCD/cc-pVTZ
18 | ||||||||||||||||||||||||||||
16 | ||||||||||||||||||||||||||||
14 | ||||||||||||||||||||||||||||
12 | ||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||
1.35 | 1.40 | 1.45 | 1.50 | 1.55 | 1.60 | 1.65 | 1.70 | 1.75 | ||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.468 | 0.069 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | SO+ | sulfur monoxide cation | 1.355 |
Highest value | HOSH | hydrogen thioperoxide | 1.669 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
SO- | sulfur monoxide anion | 1.561 | 1 | 2 |
SO | Sulfur monoxide | 1.484 | 1 | 2 |
SO+ | sulfur monoxide cation | 1.355 | 1 | 2 |
HSO+ | Sulfur Monoxide, S-protonated | 1.444 | 1 | 2 |
SOH+ | Sulfur Monoxide, protonated | 1.537 | 1 | 2 |
HOSH | hydrogen thioperoxide | 1.669 | 1 | 2 |
SO2- | Sulfur dioxide anion | 1.509 | 1 | 2 |
1.509 | 1 | 3 | ||
SO2 | Sulfur dioxide | 1.435 | 1 | 2 |
1.435 | 1 | 3 | ||
SO2+ | Sulfur dioxide cation | 1.421 | 1 | 2 |
1.421 | 1 | 3 | ||
SSO | Disulfur monoxide | 1.457 | 1 | 2 |
NSO | sulfinyl amidogen | 1.444 | 1 | 3 |
ClSO | Sulfur chloride oxide | 1.456 | 2 | 3 |
SO2H+ | protonated sulfur dioxide | 1.524 | 1 | 2 |
1.413 | 1 | 3 | ||
SO3- | Sulfur trioxide anion | 1.476 | 1 | 2 |
1.476 | 1 | 3 | ||
1.476 | 1 | 4 | ||
SO3 | Sulfur trioxide | 1.423 | 1 | 2 |
1.423 | 1 | 3 | ||
1.423 | 1 | 4 | ||
SO3+ | Sulfur trioxide cation | 1.422 | 1 | 2 |
1.422 | 1 | 3 | ||
1.422 | 1 | 4 | ||
F2SO | Thionyl Fluoride | 1.421 | 1 | 2 |
SOCl2 | thionyl chloride | 1.437 | 1 | 2 |
HSO3 | Hydroxysulfonyl radical | 1.609 | 1 | 2 |
1.444 | 1 | 3 | ||
1.437 | 1 | 4 | ||
H2SO3 | Sulfurous acid | 1.455 | 1 | 2 |
1.617 | 1 | 3 | ||
1.617 | 1 | 4 | ||
SO2F2 | Sulfuryl fluoride | 1.407 | 1 | 2 |
1.407 | 1 | 3 | ||
HSO4- | bisulfate anion | 1.653 | 1 | 2 |
1.447 | 1 | 3 | ||
1.454 | 1 | 4 | ||
1.454 | 1 | 5 | ||
CH3SO2NH2 | methanesulfonamide | 1.438 | 2 | 4 |
1.438 | 2 | 5 | ||
C2H6O2S | Dimethyl sulfone | 1.443 | 1 | 2 |
1.443 | 1 | 3 | ||
SOF4 | Sulfur tetrafluoride oxide | 1.413 | 1 | 2 |