Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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MP4/6-31G*
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 |
---|---|
1.517 | 0.066 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | SO2F2 | Sulfuryl fluoride | 1.440 |
Highest value | HSO4- | bisulfate anion | 1.704 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
SO- | sulfur monoxide anion | 1.592 | 1 | 2 |
SO | Sulfur monoxide | 1.529 | 1 | 2 |
SO+ | sulfur monoxide cation | 1.487 | 1 | 2 |
HSO+ | Sulfur Monoxide, S-protonated | 1.490 | 1 | 2 |
SOH+ | Sulfur Monoxide, protonated | 1.573 | 1 | 2 |
HOSH | hydrogen thioperoxide | 1.701 | 1 | 2 |
SO2- | Sulfur dioxide anion | 1.553 | 1 | 2 |
1.553 | 1 | 3 | ||
SO2 | Sulfur dioxide | 1.493 | 1 | 2 |
1.493 | 1 | 3 | ||
SO2+ | Sulfur dioxide cation | 1.493 | 1 | 2 |
1.493 | 1 | 3 | ||
SSO | Disulfur monoxide | 1.526 | 1 | 2 |
NSO | sulfinyl amidogen | 1.475 | 1 | 3 |
ClSO | Sulfur chloride oxide | 1.472 | 2 | 3 |
SO2H+ | protonated sulfur dioxide | 1.576 | 1 | 2 |
1.462 | 1 | 3 | ||
SO3- | Sulfur trioxide anion | 1.515 | 1 | 2 |
1.515 | 1 | 3 | ||
1.515 | 1 | 4 | ||
SO3 | Sulfur trioxide | 1.469 | 1 | 2 |
1.469 | 1 | 3 | ||
1.469 | 1 | 4 | ||
SO3+ | Sulfur trioxide cation | 1.495 | 1 | 2 |
1.495 | 1 | 3 | ||
1.495 | 1 | 4 | ||
F2SO | Thionyl Fluoride | 1.455 | 1 | 2 |
SOCl2 | thionyl chloride | 1.481 | 1 | 2 |
HSO3 | Hydroxysulfonyl radical | 1.667 | 1 | 2 |
1.484 | 1 | 3 | ||
1.472 | 1 | 4 | ||
H2SO3 | Sulfurous acid | 1.484 | 1 | 2 |
1.666 | 1 | 3 | ||
1.666 | 1 | 4 | ||
SO4-- | sulfate | 1.526 | 1 | 2 |
1.526 | 1 | 3 | ||
1.526 | 1 | 4 | ||
1.526 | 1 | 5 | ||
SO2F2 | Sulfuryl fluoride | 1.440 | 1 | 2 |
1.440 | 1 | 3 | ||
HSO4- | bisulfate anion | 1.704 | 1 | 2 |
1.477 | 1 | 3 | ||
1.486 | 1 | 4 | ||
1.486 | 1 | 5 | ||
C2H6O2S | Dimethyl sulfone | 1.476 | 1 | 2 |
1.476 | 1 | 3 | ||
SOF4 | Sulfur tetrafluoride oxide | 1.444 | 1 | 2 |