Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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M06-2X/TZVP
18 | |||||||||||||||||||||||||
16 | |||||||||||||||||||||||||
14 | |||||||||||||||||||||||||
12 | |||||||||||||||||||||||||
10 | |||||||||||||||||||||||||
8 | |||||||||||||||||||||||||
6 | |||||||||||||||||||||||||
4 | |||||||||||||||||||||||||
2 | |||||||||||||||||||||||||
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 |
---|---|
1.494 | 0.075 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | SO2H+ | protonated sulfur dioxide | 1.422 |
Highest value | HOSH | hydrogen thioperoxide | 1.682 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
SO | Sulfur monoxide | 1.501 | 1 | 2 |
SO+ | sulfur monoxide cation | 1.427 | 1 | 2 |
HSO+ | Sulfur Monoxide, S-protonated | 1.449 | 1 | 2 |
SOH+ | Sulfur Monoxide, protonated | 1.546 | 1 | 2 |
HOSH | hydrogen thioperoxide | 1.682 | 1 | 2 |
SO2 | Sulfur dioxide | 1.451 | 1 | 2 |
1.451 | 1 | 3 | ||
SSO | Disulfur monoxide | 1.474 | 1 | 2 |
NSO | sulfinyl amidogen | 1.477 | 1 | 3 |
ClSO | Sulfur chloride oxide | 1.482 | 2 | 3 |
SO2H+ | protonated sulfur dioxide | 1.542 | 1 | 2 |
1.422 | 1 | 3 | ||
SO3 | Sulfur trioxide | 1.439 | 1 | 2 |
1.439 | 1 | 3 | ||
1.439 | 1 | 4 | ||
F2SO | Thionyl Fluoride | 1.435 | 1 | 2 |
H2SO3 | Sulfurous acid | 1.474 | 1 | 2 |
1.639 | 1 | 3 | ||
1.639 | 1 | 4 | ||
CH3SOCH3 | Dimethyl sulfoxide | 1.516 | 1 | 2 |
SO2F2 | Sulfuryl fluoride | 1.424 | 1 | 2 |
1.424 | 1 | 3 | ||
HSO4- | bisulfate anion | 1.680 | 1 | 2 |
1.468 | 1 | 3 | ||
1.477 | 1 | 4 | ||
1.477 | 1 | 5 | ||
CH3SO2NH2 | methanesulfonamide | 1.461 | 2 | 4 |
1.461 | 2 | 5 | ||
C2H6O2S | Dimethyl sulfone | 1.467 | 1 | 2 |
1.467 | 1 | 3 | ||
MgSO4 | Magnesium Sulfate | 1.609 | 2 | 3 |
1.609 | 2 | 4 | ||
1.452 | 2 | 5 | ||
1.452 | 2 | 6 | ||
SOF4 | Sulfur tetrafluoride oxide | 1.431 | 1 | 2 |