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/STO-3G
18 | |||||||||||||||||||||||||||||||
16 | |||||||||||||||||||||||||||||||
14 | |||||||||||||||||||||||||||||||
12 | |||||||||||||||||||||||||||||||
10 | |||||||||||||||||||||||||||||||
8 | |||||||||||||||||||||||||||||||
6 | |||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||
1.50 | 1.55 | 1.60 | 1.65 | 1.70 | 1.75 | 1.80 | 1.85 | 1.90 | 1.95 | ||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.634 | 0.074 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | SO+ | sulfur monoxide cation | 1.518 |
Highest value | HSO4- | bisulfate anion | 1.867 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
SO | Sulfur monoxide | 1.571 | 1 | 2 |
SO+ | sulfur monoxide cation | 1.518 | 1 | 2 |
HSO+ | Sulfur Monoxide, S-protonated | 1.568 | 1 | 2 |
SOH+ | Sulfur Monoxide, protonated | 1.628 | 1 | 2 |
SO2 | Sulfur dioxide | 1.590 | 1 | 2 |
1.590 | 1 | 3 | ||
SSO | Disulfur monoxide | 1.600 | 1 | 2 |
NSO | sulfinyl amidogen | 1.639 | 1 | 3 |
ClSO | Sulfur chloride oxide | 1.598 | 2 | 3 |
SO2H+ | protonated sulfur dioxide | 1.678 | 1 | 2 |
1.554 | 1 | 3 | ||
SO3 | Sulfur trioxide | 1.607 | 1 | 2 |
1.607 | 1 | 3 | ||
1.607 | 1 | 4 | ||
F2SO | Thionyl Fluoride | 1.581 | 1 | 2 |
HSO3 | Hydroxysulfonyl radical | 1.686 | 1 | 2 |
1.528 | 1 | 3 | ||
1.683 | 1 | 4 | ||
H2SO3 | Sulfurous acid | 1.611 | 1 | 2 |
1.754 | 1 | 3 | ||
1.754 | 1 | 4 | ||
CH3SOCH3 | Dimethyl sulfoxide | 1.627 | 1 | 2 |
SO2F2 | Sulfuryl fluoride | 1.597 | 1 | 2 |
1.597 | 1 | 3 | ||
HSO4- | bisulfate anion | 1.867 | 1 | 2 |
1.635 | 1 | 3 | ||
1.636 | 1 | 4 | ||
1.636 | 1 | 5 | ||
CH3SO2NH2 | methanesulfonamide | 1.617 | 2 | 4 |
1.617 | 2 | 5 | ||
C2H6O2S | Dimethyl sulfone | 1.624 | 1 | 2 |
1.624 | 1 | 3 | ||
MgSO4 | Magnesium Sulfate | 1.800 | 2 | 3 |
1.800 | 2 | 4 | ||
1.616 | 2 | 5 | ||
1.616 | 2 | 6 | ||
SOF4 | Sulfur tetrafluoride oxide | 1.603 | 1 | 2 |