|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for H2SO3 (Sulfurous acid)
1A' CS
1910171554
InChI=1S/H2O3S/c1-4(2)3/h(H2,1,2,3) INChIKey=LSNNMFCWUKXFEE-UHFFFAOYSA-N
HF/cc-pVTZ
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
S1 |
0.2914 |
0.3330 |
0.0000 |
|
0.0000 |
0.0971 |
0.4317 |
O2 |
-1.0163 |
0.9233 |
0.0000 |
|
0.0000 |
1.3449 |
-0.2764 |
O3 |
0.2914 |
-0.6814 |
1.2183 |
|
1.2183 |
-0.7222 |
-0.1665 |
O4 |
0.2914 |
-0.6814 |
-1.2183 |
|
-1.2183 |
-0.7222 |
-0.1665 |
H5 |
-0.5968 |
-0.9055 |
1.4655 |
|
1.4655 |
-0.3794 |
-1.0160 |
H6 |
-0.5968 |
-0.9055 |
-1.4655 |
|
-1.4655 |
-0.3794 |
-1.0160 |
Atom - Atom Distances (Å)
|
S1 |
O2 |
O3 |
O4 |
H5 |
H6 |
S1 |
| 1.4347 |
1.5853 |
1.5853 |
2.1144 |
2.1144 |
O2 |
1.4347 |
| 2.4019 |
2.4019 |
2.3808 |
2.3808 |
O3 |
1.5853 |
2.4019 |
| 2.4365 |
0.9488 |
2.8358 |
O4 |
1.5853 |
2.4019 |
2.4365 |
| 2.8358 |
0.9488 |
H5 |
2.1144 |
2.3808 |
0.9488 |
2.8358 |
| 2.9310 |
H6 |
2.1144 |
2.3808 |
2.8358 |
0.9488 |
2.9310 |
|
Maximum atom distance is 2.9310Å
between atoms H5 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O2 |
S1 |
O3 |
105.264 |
|
O2 |
S1 |
O4 |
105.264 |
O3 |
S1 |
O4 |
100.433 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S1 |
O3 |
H5 |
110.572 |
|
S1 |
O4 |
H6 |
110.572 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.