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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
QCISD/aug-cc-pVDZ
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
S1 |
0.3057 |
0.3523 |
0.0000 |
|
0.0000 |
0.1055 |
0.4543 |
O2 |
-1.0654 |
0.9678 |
0.0000 |
|
0.0000 |
1.4090 |
-0.2937 |
O3 |
0.3057 |
-0.7248 |
1.2834 |
|
1.2834 |
-0.7661 |
-0.1784 |
O4 |
0.3057 |
-0.7248 |
-1.2834 |
|
-1.2834 |
-0.7661 |
-0.1784 |
H5 |
-0.6291 |
-0.8906 |
1.5035 |
|
1.5035 |
-0.3511 |
-1.0323 |
H6 |
-0.6291 |
-0.8906 |
-1.5035 |
|
-1.5035 |
-0.3511 |
-1.0323 |
Atom - Atom Distances (Å)
|
S1 |
O2 |
O3 |
O4 |
H5 |
H6 |
S1 |
| 1.5029 |
1.6754 |
1.6754 |
2.1631 |
2.1631 |
O2 |
1.5029 |
| 2.5282 |
2.5282 |
2.4299 |
2.4299 |
O3 |
1.6754 |
2.5282 |
| 2.5667 |
0.9746 |
2.9442 |
O4 |
1.6754 |
2.5282 |
2.5667 |
| 2.9442 |
0.9746 |
H5 |
2.1631 |
2.4299 |
0.9746 |
2.9442 |
| 3.0070 |
H6 |
2.1631 |
2.4299 |
2.9442 |
0.9746 |
3.0070 |
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Maximum atom distance is 3.0070Å
between atoms H5 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O2 |
S1 |
O3 |
105.265 |
|
O2 |
S1 |
O4 |
105.265 |
O3 |
S1 |
O4 |
99.989 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S1 |
O3 |
H5 |
106.401 |
|
S1 |
O4 |
H6 |
106.401 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.