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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 ()
1910171554
MP3/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| S1 |
0.0529 |
-0.4699 |
0.0000 |
|
-0.4669 |
0.0750 |
0.0000 |
| O2 |
0.0529 |
1.0416 |
0.0000 |
|
1.0430 |
0.0036 |
0.0000 |
| H3 |
-1.2687 |
-0.8146 |
0.0000 |
|
-0.8736 |
-1.2287 |
0.0000 |
Atom - Atom Distances (Å)
| |
S1 |
O2 |
H3 |
| S1 |
| 1.5115 |
1.3657 |
| O2 |
1.5115 |
| 2.2786 |
| H3 |
1.3657 |
2.2786 |
|
Maximum atom distance is 2.2786Å
between atoms O2 and H3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.