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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for (Sulfurous acid)
1A' CS
1910171554
InChI=1S/H2O3S/c1-4(2)3/h(H2,1,2,3) INChIKey=LSNNMFCWUKXFEE-UHFFFAOYSA-N
B2PLYP/3-21G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| S1 |
0.3303 |
0.3821 |
0.0000 |
|
0.2206 |
0.3119 |
0.3303 |
| O2 |
-1.1608 |
0.9320 |
0.0000 |
|
0.5382 |
0.7609 |
-1.1608 |
| O3 |
0.3303 |
-0.7310 |
1.3693 |
|
0.6958 |
-1.3876 |
0.3303 |
| O4 |
0.3303 |
-0.7310 |
-1.3693 |
|
-1.5401 |
0.1940 |
0.3303 |
| H5 |
-0.6413 |
-0.9366 |
1.5514 |
|
0.7257 |
-1.6605 |
-0.6413 |
| H6 |
-0.6413 |
-0.9366 |
-1.5514 |
|
-1.8074 |
0.1313 |
-0.6413 |
Atom - Atom Distances (Å)
| |
S1 |
O2 |
O3 |
O4 |
H5 |
H6 |
| S1 |
| 1.5892 |
1.7646 |
1.7646 |
2.2560 |
2.2560 |
| O2 |
1.5892 |
| 2.6199 |
2.6199 |
2.4836 |
2.4836 |
| O3 |
1.7646 |
2.6199 |
| 2.7387 |
1.0097 |
3.0849 |
| O4 |
1.7646 |
2.6199 |
2.7387 |
| 3.0849 |
1.0097 |
| H5 |
2.2560 |
2.4836 |
1.0097 |
3.0849 |
| 3.1028 |
| H6 |
2.2560 |
2.4836 |
3.0849 |
1.0097 |
3.1028 |
|
Maximum atom distance is 3.1028Å
between atoms H5 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
S1 |
O3 |
102.607 |
|
O2 |
S1 |
O4 |
102.607 |
|
O3 |
S1 |
O4 |
101.789 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
O3 |
H5 |
105.566 |
|
S1 |
O4 |
H6 |
105.566 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.