Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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mPW1PW91/TZVP
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 |
---|---|
1.500 | 0.076 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | SO2F2 | Sulfuryl fluoride | 1.429 |
Highest value | HSO4- | bisulfate anion | 1.696 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
SO | Sulfur monoxide | 1.506 | 1 | 2 |
SO+ | sulfur monoxide cation | 1.435 | 1 | 2 |
HSO+ | Sulfur Monoxide, S-protonated | 1.456 | 1 | 2 |
SOH+ | Sulfur Monoxide, protonated | 1.551 | 1 | 2 |
HOSH | hydrogen thioperoxide | 1.685 | 1 | 2 |
SO2 | Sulfur dioxide | 1.460 | 1 | 2 |
1.460 | 1 | 3 | ||
SSO | Disulfur monoxide | 1.482 | 1 | 2 |
NSO | sulfinyl amidogen | 1.483 | 1 | 3 |
ClSO | Sulfur chloride oxide | 1.487 | 2 | 3 |
SO2H+ | protonated sulfur dioxide | 1.552 | 1 | 2 |
1.431 | 1 | 3 | ||
SO3 | Sulfur trioxide | 1.447 | 1 | 2 |
1.447 | 1 | 3 | ||
1.447 | 1 | 4 | ||
F2SO | Thionyl Fluoride | 1.441 | 1 | 2 |
H2SO3 | Sulfurous acid | 1.477 | 1 | 2 |
1.651 | 1 | 3 | ||
1.651 | 1 | 4 | ||
CH3SOCH3 | Dimethyl sulfoxide | 1.514 | 1 | 2 |
SO2F2 | Sulfuryl fluoride | 1.429 | 1 | 2 |
1.429 | 1 | 3 | ||
HSO4- | bisulfate anion | 1.696 | 1 | 2 |
1.471 | 1 | 3 | ||
1.481 | 1 | 4 | ||
1.481 | 1 | 5 | ||
CH3SO2NH2 | methanesulfonamide | 1.463 | 2 | 4 |
1.463 | 2 | 5 | ||
C2H6O2S | Dimethyl sulfone | 1.469 | 1 | 2 |
1.469 | 1 | 3 | ||
MgSO4 | Magnesium Sulfate | 1.618 | 2 | 3 |
1.618 | 2 | 4 | ||
1.456 | 2 | 5 | ||
1.456 | 2 | 6 | ||
SOF4 | Sulfur tetrafluoride oxide | 1.434 | 1 | 2 |