Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B2PLYP=FULLultrafine/6-31G*
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0 | ||||||||||||||||||||||||||||||||||||||||
1.42 | 1.44 | 1.46 | 1.48 | 1.50 | 1.52 | 1.54 | 1.56 | 1.58 | 1.60 | 1.62 | 1.64 | 1.66 | ||||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.504 | 0.063 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | SO2F2 | Sulfuryl fluoride | 1.434 |
Highest value | SOH | Sulfur Hydroxide | 1.660 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
SO- | sulfur monoxide anion | 1.623 | 1 | 2 |
SO | Sulfur monoxide | 1.522 | 1 | 2 |
SO+ | sulfur monoxide cation | 1.453 | 1 | 2 |
HSO+ | Sulfur Monoxide, S-protonated | 1.472 | 1 | 2 |
SOH | Sulfur Hydroxide | 1.660 | 1 | 2 |
SOH+ | Sulfur Monoxide, protonated | 1.565 | 1 | 2 |
SO2- | Sulfur dioxide anion | 1.545 | 1 | 2 |
1.545 | 1 | 3 | ||
SO2 | Sulfur dioxide | 1.471 | 1 | 2 |
1.471 | 1 | 3 | ||
SO2+ | Sulfur dioxide cation | 1.467 | 1 | 2 |
1.467 | 1 | 3 | ||
SSO | Disulfur monoxide | 1.497 | 1 | 2 |
NSO | sulfinyl amidogen | 1.484 | 1 | 3 |
SO3- | Sulfur trioxide anion | 1.511 | 1 | 2 |
1.511 | 1 | 3 | ||
1.511 | 1 | 4 | ||
SO3 | Sulfur trioxide | 1.457 | 1 | 2 |
1.457 | 1 | 3 | ||
1.457 | 1 | 4 | ||
SO3+ | Sulfur trioxide cation | 1.468 | 1 | 2 |
1.468 | 1 | 3 | ||
1.468 | 1 | 4 | ||
CH3SOCH3 | Dimethyl sulfoxide | 1.512 | 1 | 2 |
SO2F2 | Sulfuryl fluoride | 1.434 | 1 | 2 |
1.434 | 1 | 3 | ||
H2SO4 | Sulfuric acid | 1.445 | 1 | 2 |
1.445 | 1 | 3 | ||
1.623 | 1 | 4 | ||
1.623 | 1 | 5 | ||
C3H4O2S | 2H-Thiete-1,1-dioxide | 1.454 | 1 | 2 |
1.454 | 1 | 3 | ||
C2H6O3S | Sulfurous acid, dimethyl ester | 1.466 | 1 | 2 |
1.655 | 1 | 3 | ||
1.615 | 1 | 4 | ||
C4H6OS | Vinyl sulfoxide | 1.503 | 1 | 2 |
C3H8O2S | (Methylsulfonyl)ethane | 1.460 | 12 | 13 |
1.460 | 12 | 14 | ||
C4H10OS | Diethyl sulfoxide | 1.509 | 14 | 15 |