return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

Geometry for HSO3 (Hydroxysulfonyl radical) 2A C1

1910171554
InChI=1S/HO3S/c1-4(2)3/h(H,1,2) INChIKey=XPRXJFAFJFZWTC-UHFFFAOYSA-N

LSDA/6-31+G**


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
S1 0.0921 0.0700 -0.2942   0.1148 0.0041 -0.2945
O2 -1.2589 -0.7513 0.0489   -1.4607 0.1241 0.0530
O3 -0.0163 1.4378 0.2054   0.8260 1.1766 0.2072
O4 1.3001 -0.7796 0.2280   0.6017 -1.3924 0.2219
H5 -1.6720 -0.3747 0.8485   -1.5744 0.6684 0.8548
Atom - Atom Distances (Å)
  S1 O2 O3 O4 H5
S1 1.6178 1.4602 1.5665 2.1484
O2 1.6178 2.5220 2.5655 0.9757
O3 1.4602 2.5220 2.5788 2.5376
O4 1.5665 2.5655 2.5788 3.0631
H5 2.1484 0.9757 2.5376 3.0631
Maximum atom distance is 3.0631Å between atoms O4 and H5.
picture of Hydroxysulfonyl radical
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O2 S1 O3 109.936 O2 S1 O4 107.337
O3 S1 O4 116.821
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 O2 H5 109.351

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.