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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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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 |
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-1.4607 |
0.1241 |
0.0530 |
O3 |
-0.0163 |
1.4378 |
0.2054 |
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0.8260 |
1.1766 |
0.2072 |
O4 |
1.3001 |
-0.7796 |
0.2280 |
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0.6017 |
-1.3924 |
0.2219 |
H5 |
-1.6720 |
-0.3747 |
0.8485 |
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-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 |
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Maximum atom distance is 3.0631Å
between atoms O4 and H5.
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 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S1 |
O2 |
H5 |
109.351 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.