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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
B2PLYP=FULL/3-21G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| S1 |
0.3003 |
0.3463 |
0.0000 |
|
0.0000 |
0.1080 |
0.4455 |
| O2 |
-1.0425 |
0.9665 |
0.0000 |
|
0.0000 |
1.3920 |
-0.2887 |
| O3 |
0.3003 |
-0.7047 |
1.2766 |
|
1.2766 |
-0.7483 |
-0.1641 |
| O4 |
0.3003 |
-0.7047 |
-1.2766 |
|
-1.2766 |
-0.7483 |
-0.1641 |
| H5 |
-0.6347 |
-0.9985 |
1.4957 |
|
1.4957 |
-0.4453 |
-1.0961 |
| H6 |
-0.6347 |
-0.9985 |
-1.4957 |
|
-1.4957 |
-0.4453 |
-1.0961 |
Atom - Atom Distances (Å)
| |
S1 |
O2 |
O3 |
O4 |
H5 |
H6 |
| S1 |
| 1.4790 |
1.6536 |
1.6536 |
2.2181 |
2.2181 |
| O2 |
1.4790 |
| 2.4951 |
2.4951 |
2.5029 |
2.5029 |
| O3 |
1.6536 |
2.4951 |
| 2.5531 |
1.0042 |
2.9404 |
| O4 |
1.6536 |
2.4951 |
2.5531 |
| 2.9404 |
1.0042 |
| H5 |
2.2181 |
2.5029 |
1.0042 |
2.9404 |
| 2.9914 |
| H6 |
2.2181 |
2.5029 |
2.9404 |
1.0042 |
2.9914 |
|
Maximum atom distance is 2.9914Å
between atoms H5 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
S1 |
O3 |
105.458 |
|
O2 |
S1 |
O4 |
105.458 |
|
O3 |
S1 |
O4 |
101.067 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
O3 |
H5 |
110.756 |
|
S1 |
O4 |
H6 |
110.756 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.