Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Geometry > Calculated geometry > One type of bond |
B3PW91/STO-3G
20 | |||||||||||||||||||||||||||||||||||||
15 | |||||||||||||||||||||||||||||||||||||
10 | |||||||||||||||||||||||||||||||||||||
5 | |||||||||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||||||||
1.50 | 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 |
---|---|
1.663 | 0.081 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | SO+ | sulfur monoxide cation | 1.544 |
Highest value | HSO4- | bisulfate anion | 1.970 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
SO- | sulfur monoxide anion | 1.695 | 1 | 2 |
SO | Sulfur monoxide | 1.594 | 1 | 2 |
SO+ | sulfur monoxide cation | 1.544 | 1 | 2 |
HSO+ | Sulfur Monoxide, S-protonated | 1.589 | 1 | 2 |
SOH+ | Sulfur Monoxide, protonated | 1.653 | 1 | 2 |
HOSH | hydrogen thioperoxide | 1.750 | 1 | 2 |
SO2- | Sulfur dioxide anion | 1.692 | 1 | 2 |
1.692 | 1 | 3 | ||
SO2 | Sulfur dioxide | 1.613 | 1 | 2 |
1.613 | 1 | 3 | ||
SO2+ | Sulfur dioxide cation | 1.623 | 1 | 2 |
1.623 | 1 | 3 | ||
SSO | Disulfur monoxide | 1.620 | 1 | 2 |
NSO | sulfinyl amidogen | 1.650 | 1 | 3 |
ClSO | Sulfur chloride oxide | 1.601 | 2 | 3 |
SO2H+ | protonated sulfur dioxide | 1.707 | 1 | 2 |
1.571 | 1 | 3 | ||
SO3- | Sulfur trioxide anion | 1.698 | 1 | 2 |
1.698 | 1 | 3 | ||
1.698 | 1 | 4 | ||
SO3 | Sulfur trioxide | 1.628 | 1 | 2 |
1.628 | 1 | 3 | ||
1.628 | 1 | 4 | ||
SO3+ | Sulfur trioxide cation | 1.649 | 1 | 2 |
1.649 | 1 | 3 | ||
1.649 | 1 | 4 | ||
F2SO | Thionyl Fluoride | 1.586 | 1 | 2 |
SOCl2 | thionyl chloride | 1.565 | 1 | 2 |
H2SO3 | Sulfurous acid | 1.602 | 1 | 2 |
1.808 | 1 | 3 | ||
1.808 | 1 | 4 | ||
CH3SOCH3 | Dimethyl sulfoxide | 1.619 | 1 | 2 |
SO4-- | sulfate | 1.721 | 1 | 2 |
1.721 | 1 | 3 | ||
1.721 | 1 | 4 | ||
1.721 | 1 | 5 | ||
SO2F2 | Sulfuryl fluoride | 1.606 | 1 | 2 |
1.606 | 1 | 3 | ||
HSO4- | bisulfate anion | 1.970 | 1 | 2 |
1.646 | 1 | 3 | ||
1.649 | 1 | 4 | ||
1.649 | 1 | 5 | ||
CH3SO2NH2 | methanesulfonamide | 1.619 | 2 | 4 |
1.619 | 2 | 5 | ||
C2H6O2S | Dimethyl sulfone | 1.623 | 1 | 2 |
1.623 | 1 | 3 | ||
MgSO4 | Magnesium Sulfate | 1.867 | 2 | 3 |
1.867 | 2 | 4 | ||
1.620 | 2 | 5 | ||
1.620 | 2 | 6 | ||
SOF4 | Sulfur tetrafluoride oxide | 1.605 | 1 | 2 |
C4H6OS | Vinyl sulfoxide | 1.663 | 1 | 2 |