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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
M06-2X/6-31+G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| S1 |
0.2988 |
0.3443 |
0.0000 |
|
0.0000 |
0.1042 |
0.4438 |
| O2 |
-1.0400 |
0.9503 |
0.0000 |
|
0.0000 |
1.3793 |
-0.2867 |
| O3 |
0.2988 |
-0.7038 |
1.2548 |
|
1.2548 |
-0.7455 |
-0.1699 |
| O4 |
0.2988 |
-0.7038 |
-1.2548 |
|
-1.2548 |
-0.7455 |
-0.1699 |
| H5 |
-0.6207 |
-0.9253 |
1.4878 |
|
1.4878 |
-0.3866 |
-1.0450 |
| H6 |
-0.6207 |
-0.9253 |
-1.4878 |
|
-1.4878 |
-0.3866 |
-1.0450 |
Atom - Atom Distances (Å)
| |
S1 |
O2 |
O3 |
O4 |
H5 |
H6 |
| S1 |
| 1.4696 |
1.6350 |
1.6350 |
2.1612 |
2.1612 |
| O2 |
1.4696 |
| 2.4704 |
2.4704 |
2.4305 |
2.4305 |
| O3 |
1.6350 |
2.4704 |
| 2.5096 |
0.9741 |
2.9011 |
| O4 |
1.6350 |
2.4704 |
2.5096 |
| 2.9011 |
0.9741 |
| H5 |
2.1612 |
2.4305 |
0.9741 |
2.9011 |
| 2.9755 |
| H6 |
2.1612 |
2.4305 |
2.9011 |
0.9741 |
2.9755 |
|
Maximum atom distance is 2.9755Å
between atoms H5 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
S1 |
O3 |
105.328 |
|
O2 |
S1 |
O4 |
105.328 |
|
O3 |
S1 |
O4 |
100.258 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
O3 |
H5 |
109.228 |
|
S1 |
O4 |
H6 |
109.228 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.