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/STO-3G
14 | ||||||||||||||||||||||||||||||||||
12 | ||||||||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||
1.55 | 1.60 | 1.65 | 1.70 | 1.75 | 1.80 | 1.85 | 1.90 | 1.95 | 2.00 | 2.05 | ||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.673 | 0.099 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | SO+ | sulfur monoxide cation | 1.577 |
Highest value | HSO4- | bisulfate anion | 1.996 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
SO | Sulfur monoxide | 1.606 | 1 | 2 |
SO+ | sulfur monoxide cation | 1.577 | 1 | 2 |
HSO+ | Sulfur Monoxide, S-protonated | 1.615 | 1 | 2 |
SOH+ | Sulfur Monoxide, protonated | 1.656 | 1 | 2 |
HOSH | hydrogen thioperoxide | 1.746 | 1 | 2 |
SO2 | Sulfur dioxide | 1.639 | 1 | 2 |
1.639 | 1 | 3 | ||
SSO | Disulfur monoxide | 1.644 | 1 | 2 |
NSO | sulfinyl amidogen | 1.659 | 1 | 3 |
ClSO | Sulfur chloride oxide | 1.604 | 2 | 3 |
SO2H+ | protonated sulfur dioxide | 1.691 | 1 | 2 |
1.600 | 1 | 3 | ||
SO3 | Sulfur trioxide | 1.647 | 1 | 2 |
1.647 | 1 | 3 | ||
1.647 | 1 | 4 | ||
H2SO3 | Sulfurous acid | 1.596 | 1 | 2 |
1.815 | 1 | 3 | ||
1.815 | 1 | 4 | ||
CH3SOCH3 | Dimethyl sulfoxide | 1.618 | 1 | 2 |
HSO4- | bisulfate anion | 1.996 | 1 | 2 |
1.650 | 1 | 3 | ||
1.652 | 1 | 4 | ||
1.652 | 1 | 5 | ||
CH3SO2NH2 | methanesulfonamide | 1.621 | 2 | 4 |
1.621 | 2 | 5 | ||
C2H6O2S | Dimethyl sulfone | 1.627 | 1 | 2 |
1.627 | 1 | 3 | ||
MgSO4 | Magnesium Sulfate | 1.894 | 2 | 3 |
1.894 | 2 | 4 | ||
1.618 | 2 | 5 | ||
1.618 | 2 | 6 | ||
SOF4 | Sulfur tetrafluoride oxide | 1.602 | 1 | 2 |