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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for (Sulfurous acid)
1A' CS
1910171554
InChI=1S/H2O3S/c1-4(2)3/h(H2,1,2,3) INChIKey=LSNNMFCWUKXFEE-UHFFFAOYSA-N
MP2=FULL/3-21G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| S1 |
0.3245 |
0.3824 |
0.0000 |
|
0.0000 |
0.1036 |
0.4907 |
| O2 |
-1.1372 |
0.9525 |
0.0000 |
|
0.0000 |
1.4494 |
-0.3157 |
| O3 |
0.3245 |
-0.7392 |
1.3494 |
|
1.3494 |
-0.7831 |
-0.1962 |
| O4 |
0.3245 |
-0.7392 |
-1.3494 |
|
-1.3494 |
-0.7831 |
-0.1962 |
| H5 |
-0.6426 |
-0.9553 |
1.5407 |
|
1.5407 |
-0.3617 |
-1.0931 |
| H6 |
-0.6426 |
-0.9553 |
-1.5407 |
|
-1.5407 |
-0.3617 |
-1.0931 |
Atom - Atom Distances (Å)
| |
S1 |
O2 |
O3 |
O4 |
H5 |
H6 |
| S1 |
| 1.5689 |
1.7546 |
1.7546 |
2.2580 |
2.2580 |
| O2 |
1.5689 |
| 2.6113 |
2.6113 |
2.5016 |
2.5016 |
| O3 |
1.7546 |
2.6113 |
| 2.6988 |
1.0092 |
3.0553 |
| O4 |
1.7546 |
2.6113 |
2.6988 |
| 3.0553 |
1.0092 |
| H5 |
2.2580 |
2.5016 |
1.0092 |
3.0553 |
| 3.0815 |
| H6 |
2.2580 |
2.5016 |
3.0553 |
1.0092 |
3.0815 |
|
Maximum atom distance is 3.0815Å
between atoms H5 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
S1 |
O3 |
103.432 |
|
O2 |
S1 |
O4 |
103.432 |
|
O3 |
S1 |
O4 |
100.535 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
O3 |
H5 |
106.420 |
|
S1 |
O4 |
H6 |
106.420 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.