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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
PBE1PBE/6-31+G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| S1 |
0.2979 |
0.3412 |
0.0000 |
|
0.1984 |
0.2776 |
0.2979 |
| O2 |
-1.0359 |
0.9664 |
0.0000 |
|
0.5619 |
0.7862 |
-1.0359 |
| O3 |
0.2979 |
-0.7090 |
1.2654 |
|
0.6172 |
-1.3126 |
0.2979 |
| O4 |
0.2979 |
-0.7090 |
-1.2654 |
|
-1.4417 |
0.1590 |
0.2979 |
| H5 |
-0.6227 |
-0.9234 |
1.4956 |
|
0.6799 |
-1.6209 |
-0.6227 |
| H6 |
-0.6227 |
-0.9234 |
-1.4956 |
|
-1.7537 |
0.1184 |
-0.6227 |
Atom - Atom Distances (Å)
| |
S1 |
O2 |
O3 |
O4 |
H5 |
H6 |
| S1 |
| 1.4731 |
1.6444 |
1.6444 |
2.1642 |
2.1642 |
| O2 |
1.4731 |
| 2.4874 |
2.4874 |
2.4452 |
2.4452 |
| O3 |
1.6444 |
2.4874 |
| 2.5307 |
0.9729 |
2.9183 |
| O4 |
1.6444 |
2.4874 |
2.5307 |
| 2.9183 |
0.9729 |
| H5 |
2.1642 |
2.4452 |
0.9729 |
2.9183 |
| 2.9912 |
| H6 |
2.1642 |
2.4452 |
2.9183 |
0.9729 |
2.9912 |
|
Maximum atom distance is 2.9912Å
between atoms H5 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
S1 |
O3 |
105.726 |
|
O2 |
S1 |
O4 |
105.726 |
|
O3 |
S1 |
O4 |
100.618 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
O3 |
H5 |
108.838 |
|
S1 |
O4 |
H6 |
108.838 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.