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/aug-cc-pVTZ
12 | |||||||||||||||||||||||||
10 | |||||||||||||||||||||||||
8 | |||||||||||||||||||||||||
6 | |||||||||||||||||||||||||
4 | |||||||||||||||||||||||||
2 | |||||||||||||||||||||||||
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 |
---|---|
1.474 | 0.066 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | SO2F2 | Sulfuryl fluoride | 1.409 |
Highest value | HOSH | hydrogen thioperoxide | 1.670 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
SO- | sulfur monoxide anion | 1.557 | 1 | 2 |
SO | Sulfur monoxide | 1.484 | 1 | 2 |
SO+ | sulfur monoxide cation | 1.426 | 1 | 2 |
HSO+ | Sulfur Monoxide, S-protonated | 1.445 | 1 | 2 |
SOH+ | Sulfur Monoxide, protonated | 1.538 | 1 | 2 |
HOSH | hydrogen thioperoxide | 1.670 | 1 | 2 |
SO2- | Sulfur dioxide anion | 1.511 | 1 | 2 |
1.511 | 1 | 3 | ||
SO2 | Sulfur dioxide | 1.437 | 1 | 2 |
1.437 | 1 | 3 | ||
SO2+ | Sulfur dioxide cation | 1.422 | 1 | 2 |
1.422 | 1 | 3 | ||
SSO | Disulfur monoxide | 1.460 | 1 | 2 |
NSO | sulfinyl amidogen | 1.447 | 1 | 3 |
ClSO | Sulfur chloride oxide | 1.458 | 2 | 3 |
SO2H+ | protonated sulfur dioxide | 1.526 | 1 | 2 |
1.414 | 1 | 3 | ||
SO3- | Sulfur trioxide anion | 1.478 | 1 | 2 |
1.478 | 1 | 3 | ||
1.478 | 1 | 4 | ||
SO3 | Sulfur trioxide | 1.425 | 1 | 2 |
1.425 | 1 | 3 | ||
1.425 | 1 | 4 | ||
SO3+ | Sulfur trioxide cation | 1.423 | 1 | 2 |
1.423 | 1 | 3 | ||
1.423 | 1 | 4 | ||
F2SO | Thionyl Fluoride | 1.423 | 1 | 2 |
H2SO3 | Sulfurous acid | 1.458 | 1 | 2 |
1.618 | 1 | 3 | ||
1.618 | 1 | 4 | ||
SO2F2 | Sulfuryl fluoride | 1.409 | 1 | 2 |
1.409 | 1 | 3 | ||
C2H6O2S | Dimethyl sulfone | 1.446 | 1 | 2 |
1.446 | 1 | 3 | ||
MgSO4 | Magnesium Sulfate | 1.581 | 2 | 3 |
1.581 | 2 | 4 | ||
1.436 | 2 | 5 | ||
1.436 | 2 | 6 |