|
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 (Sulfurous acid)
1A' CS
1910171554
InChI=1S/H2O3S/c1-4(2)3/h(H2,1,2,3) INChIKey=LSNNMFCWUKXFEE-UHFFFAOYSA-N
CISD/6-311G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| S1 |
0.2941 |
0.3412 |
0.0000 |
|
0.2204 |
0.2604 |
0.2941 |
| O2 |
-1.0273 |
0.9385 |
0.0000 |
|
0.6062 |
0.7165 |
-1.0273 |
| O3 |
0.2941 |
-0.6924 |
1.2389 |
|
0.4986 |
-1.3288 |
0.2941 |
| O4 |
0.2941 |
-0.6924 |
-1.2389 |
|
-1.3930 |
0.2716 |
0.2941 |
| H5 |
-0.5967 |
-0.9445 |
1.4859 |
|
0.5243 |
-1.6808 |
-0.5967 |
| H6 |
-0.5967 |
-0.9445 |
-1.4859 |
|
-1.7444 |
0.2387 |
-0.5967 |
Atom - Atom Distances (Å)
| |
S1 |
O2 |
O3 |
O4 |
H5 |
H6 |
| S1 |
| 1.4501 |
1.6134 |
1.6134 |
2.1573 |
2.1573 |
| O2 |
1.4501 |
| 2.4374 |
2.4374 |
2.4370 |
2.4370 |
| O3 |
1.6134 |
2.4374 |
| 2.4778 |
0.9581 |
2.8777 |
| O4 |
1.6134 |
2.4374 |
2.4778 |
| 2.8777 |
0.9581 |
| H5 |
2.1573 |
2.4370 |
0.9581 |
2.8777 |
| 2.9718 |
| H6 |
2.1573 |
2.4370 |
2.8777 |
0.9581 |
2.9718 |
|
Maximum atom distance is 2.9718Å
between atoms H5 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
S1 |
O3 |
105.301 |
|
O2 |
S1 |
O4 |
105.301 |
|
O3 |
S1 |
O4 |
100.327 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
O3 |
H5 |
111.499 |
|
S1 |
O4 |
H6 |
111.499 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.