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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
MP3/cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| S1 |
0.2962 |
0.3396 |
0.0000 |
|
0.1986 |
0.2755 |
0.2962 |
| O2 |
-1.0288 |
0.9347 |
0.0000 |
|
0.5465 |
0.7582 |
-1.0288 |
| O3 |
0.2962 |
-0.6958 |
1.2402 |
|
0.5992 |
-1.2897 |
0.2962 |
| O4 |
0.2962 |
-0.6958 |
-1.2402 |
|
-1.4130 |
0.1607 |
0.2962 |
| H5 |
-0.6245 |
-0.8893 |
1.4521 |
|
0.6580 |
-1.5705 |
-0.6245 |
| H6 |
-0.6245 |
-0.8893 |
-1.4521 |
|
-1.6980 |
0.1277 |
-0.6245 |
Atom - Atom Distances (Å)
| |
S1 |
O2 |
O3 |
O4 |
H5 |
H6 |
| S1 |
| 1.4525 |
1.6157 |
1.6157 |
2.1134 |
2.1134 |
| O2 |
1.4525 |
| 2.4398 |
2.4398 |
2.3662 |
2.3662 |
| O3 |
1.6157 |
2.4398 |
| 2.4805 |
0.9644 |
2.8520 |
| O4 |
1.6157 |
2.4398 |
2.4805 |
| 2.8520 |
0.9644 |
| H5 |
2.1134 |
2.3662 |
0.9644 |
2.8520 |
| 2.9042 |
| H6 |
2.1134 |
2.3662 |
2.8520 |
0.9644 |
2.9042 |
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Maximum atom distance is 2.9042Å
between atoms H5 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
S1 |
O3 |
105.222 |
|
O2 |
S1 |
O4 |
105.222 |
|
O3 |
S1 |
O4 |
100.283 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
O3 |
H5 |
107.289 |
|
S1 |
O4 |
H6 |
107.289 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.