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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
MP2/6-311G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| S1 |
0.2953 |
0.3432 |
0.0000 |
|
0.2002 |
0.2787 |
0.2953 |
| O2 |
-1.0280 |
0.9680 |
0.0000 |
|
0.5646 |
0.7862 |
-1.0280 |
| O3 |
0.2953 |
-0.7070 |
1.2631 |
|
0.6135 |
-1.3110 |
0.2953 |
| O4 |
0.2953 |
-0.7070 |
-1.2631 |
|
-1.4383 |
0.1625 |
0.2953 |
| H5 |
-0.6132 |
-0.9609 |
1.4919 |
|
0.6513 |
-1.6507 |
-0.6132 |
| H6 |
-0.6132 |
-0.9609 |
-1.4919 |
|
-1.7723 |
0.0897 |
-0.6132 |
Atom - Atom Distances (Å)
| |
S1 |
O2 |
O3 |
O4 |
H5 |
H6 |
| S1 |
| 1.4634 |
1.6426 |
1.6426 |
2.1798 |
2.1798 |
| O2 |
1.4634 |
| 2.4803 |
2.4803 |
2.4735 |
2.4735 |
| O3 |
1.6426 |
2.4803 |
| 2.5261 |
0.9707 |
2.9119 |
| O4 |
1.6426 |
2.4803 |
2.5261 |
| 2.9119 |
0.9707 |
| H5 |
2.1798 |
2.4735 |
0.9707 |
2.9119 |
| 2.9837 |
| H6 |
2.1798 |
2.4735 |
2.9119 |
0.9707 |
2.9837 |
|
Maximum atom distance is 2.9837Å
between atoms H5 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
S1 |
O3 |
105.841 |
|
O2 |
S1 |
O4 |
105.841 |
|
O3 |
S1 |
O4 |
100.516 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
O3 |
H5 |
110.393 |
|
S1 |
O4 |
H6 |
110.393 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.