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/3-21G
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10 | |||||||||||||||||||||||||
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4 | |||||||||||||||||||||||||
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0 | |||||||||||||||||||||||||
1.50 | 1.55 | 1.60 | 1.65 | 1.70 | 1.75 | 1.80 | 1.85 | ||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.625 | 0.062 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | SOF4 | Sulfur tetrafluoride oxide | 1.546 |
Highest value | HOSH | hydrogen thioperoxide | 1.793 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
SO | Sulfur monoxide | 1.641 | 1 | 2 |
SO+ | sulfur monoxide cation | 1.591 | 1 | 2 |
HSO+ | Sulfur Monoxide, S-protonated | 1.614 | 1 | 2 |
SOH+ | Sulfur Monoxide, protonated | 1.652 | 1 | 2 |
HOSH | hydrogen thioperoxide | 1.793 | 1 | 2 |
SO2 | Sulfur dioxide | 1.612 | 1 | 2 |
1.612 | 1 | 3 | ||
SSO | Disulfur monoxide | 1.638 | 1 | 2 |
NSO | sulfinyl amidogen | 1.637 | 1 | 3 |
ClSO | Sulfur chloride oxide | 1.595 | 2 | 3 |
SO2H+ | protonated sulfur dioxide | 1.674 | 1 | 2 |
1.577 | 1 | 3 | ||
SO3 | Sulfur trioxide | 1.592 | 1 | 2 |
1.592 | 1 | 3 | ||
1.592 | 1 | 4 | ||
CH3SOCH3 | Dimethyl sulfoxide | 1.636 | 1 | 2 |
CH3SO2NH2 | methanesulfonamide | 1.587 | 2 | 4 |
1.587 | 2 | 5 | ||
C2H6O2S | Dimethyl sulfone | 1.593 | 1 | 2 |
1.593 | 1 | 3 | ||
MgSO4 | Magnesium Sulfate | 1.764 | 2 | 3 |
1.764 | 2 | 4 | ||
1.574 | 2 | 5 | ||
1.574 | 2 | 6 | ||
SOF4 | Sulfur tetrafluoride oxide | 1.546 | 1 | 2 |