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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 H2SO3 (Sulfurous acid)
1A' CS
1910171554
InChI=1S/H2O3S/c1-4(2)3/h(H2,1,2,3) INChIKey=LSNNMFCWUKXFEE-UHFFFAOYSA-N
HF/LANL2DZ
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
S1 |
0.3357 |
0.3759 |
0.0000 |
|
0.2240 |
0.3019 |
0.3357 |
O2 |
-1.2070 |
0.9095 |
0.0000 |
|
0.5419 |
0.7305 |
-1.2070 |
O3 |
0.3357 |
-0.7141 |
1.2968 |
|
0.6161 |
-1.3462 |
0.3357 |
O4 |
0.3357 |
-0.7141 |
-1.2968 |
|
-1.4670 |
0.1991 |
0.3357 |
H5 |
-0.5428 |
-0.9326 |
1.6235 |
|
0.7483 |
-1.7162 |
-0.5428 |
H6 |
-0.5428 |
-0.9326 |
-1.6235 |
|
-1.8595 |
0.2183 |
-0.5428 |
Atom - Atom Distances (Å)
|
S1 |
O2 |
O3 |
O4 |
H5 |
H6 |
S1 |
| 1.6324 |
1.6941 |
1.6941 |
2.2627 |
2.2627 |
O2 |
1.6324 |
| 2.5881 |
2.5881 |
2.5437 |
2.5437 |
O3 |
1.6941 |
2.5881 |
| 2.5937 |
0.9624 |
3.0574 |
O4 |
1.6941 |
2.5881 |
2.5937 |
| 3.0574 |
0.9624 |
H5 |
2.2627 |
2.5437 |
0.9624 |
3.0574 |
| 3.2470 |
H6 |
2.2627 |
2.5437 |
3.0574 |
0.9624 |
3.2470 |
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Maximum atom distance is 3.2470Å
between atoms H5 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O2 |
S1 |
O3 |
102.142 |
|
O2 |
S1 |
O4 |
102.142 |
O3 |
S1 |
O4 |
99.901 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S1 |
O3 |
H5 |
113.945 |
|
S1 |
O4 |
H6 |
113.945 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.