Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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G2
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 |
---|---|
1.474 | 0.078 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | SO2H+ | protonated sulfur dioxide | 1.389 |
Highest value | HOSH | hydrogen thioperoxide | 1.654 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
SO- | sulfur monoxide anion | 1.621 | 1 | 2 |
SO | Sulfur monoxide | 1.466 | 1 | 2 |
SO+ | sulfur monoxide cation | 1.392 | 1 | 2 |
HSO+ | Sulfur Monoxide, S-protonated | 1.417 | 1 | 2 |
SOH | Sulfur Hydroxide | 1.625 | 1 | 2 |
SOH+ | Sulfur Monoxide, protonated | 1.531 | 1 | 2 |
HOSH | hydrogen thioperoxide | 1.654 | 1 | 2 |
SO2- | Sulfur dioxide anion | 1.495 | 1 | 2 |
1.495 | 1 | 3 | ||
SO2 | Sulfur dioxide | 1.414 | 1 | 2 |
1.414 | 1 | 3 | ||
SSO | Disulfur monoxide | 1.436 | 1 | 2 |
NSO | sulfinyl amidogen | 1.471 | 1 | 3 |
ClSO | Sulfur chloride oxide | 1.473 | 2 | 3 |
SO2H+ | protonated sulfur dioxide | 1.510 | 1 | 2 |
1.389 | 1 | 3 | ||
SO3- | Sulfur trioxide anion | 1.495 | 1 | 2 |
1.495 | 1 | 3 | ||
1.495 | 1 | 4 | ||
SO3 | Sulfur trioxide | 1.405 | 1 | 2 |
1.405 | 1 | 3 | ||
1.405 | 1 | 4 | ||
SO3+ | Sulfur trioxide cation | 1.400 | 1 | 2 |
1.400 | 1 | 3 | ||
1.400 | 1 | 4 | ||
F2SO | Thionyl Fluoride | 1.409 | 1 | 2 |
HSO3 | Hydroxysulfonyl radical | 1.599 | 1 | 2 |
1.440 | 1 | 3 | ||
1.603 | 1 | 4 | ||
H2SO3 | Sulfurous acid | 1.445 | 1 | 2 |
1.605 | 1 | 3 | ||
1.605 | 1 | 4 | ||
SO2F2 | Sulfuryl fluoride | 1.397 | 1 | 2 |
1.397 | 1 | 3 | ||
HSO4- | bisulfate anion | 1.634 | 1 | 2 |
1.438 | 1 | 3 | ||
1.446 | 1 | 4 | ||
1.446 | 1 | 5 | ||
CH3SO2NH2 | methanesulfonamide | 1.431 | 2 | 4 |
1.431 | 2 | 5 | ||
C2H6O2S | Dimethyl sulfone | 1.437 | 1 | 2 |
1.437 | 1 | 3 | ||
MgSO4 | Magnesium Sulfate | 1.568 | 2 | 3 |
1.568 | 2 | 4 | ||
1.425 | 2 | 5 | ||
1.425 | 2 | 6 | ||
SOF4 | Sulfur tetrafluoride oxide | 1.406 | 1 | 2 |