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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
PBEPBE/6-31G**
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
S1 |
0.3013 |
0.3446 |
0.0000 |
|
0.0000 |
0.1094 |
0.4445 |
O2 |
-1.0439 |
0.9888 |
0.0000 |
|
0.0000 |
1.4088 |
-0.2877 |
O3 |
0.3013 |
-0.7239 |
1.3013 |
|
1.3013 |
-0.7658 |
-0.1685 |
O4 |
0.3013 |
-0.7239 |
-1.3013 |
|
-1.3013 |
-0.7658 |
-0.1685 |
H5 |
-0.6449 |
-0.9209 |
1.4931 |
|
1.4931 |
-0.3843 |
-1.0565 |
H6 |
-0.6449 |
-0.9209 |
-1.4931 |
|
-1.4931 |
-0.3843 |
-1.0565 |
Atom - Atom Distances (Å)
|
S1 |
O2 |
O3 |
O4 |
H5 |
H6 |
S1 |
| 1.4914 |
1.6838 |
1.6838 |
2.1740 |
2.1740 |
O2 |
1.4914 |
| 2.5370 |
2.5370 |
2.4568 |
2.4568 |
O3 |
1.6838 |
2.5370 |
| 2.6026 |
0.9853 |
2.9569 |
O4 |
1.6838 |
2.5370 |
2.6026 |
| 2.9569 |
0.9853 |
H5 |
2.1740 |
2.4568 |
0.9853 |
2.9569 |
| 2.9863 |
H6 |
2.1740 |
2.4568 |
2.9569 |
0.9853 |
2.9863 |
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Maximum atom distance is 2.9863Å
between atoms H5 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O2 |
S1 |
O3 |
105.909 |
|
O2 |
S1 |
O4 |
105.909 |
O3 |
S1 |
O4 |
101.219 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S1 |
O3 |
H5 |
106.101 |
|
S1 |
O4 |
H6 |
106.101 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.