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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 HOCl (hypochlorous acid)
1A' CS
1910171554
InChI=1S/ClHO/c1-2/h2H INChIKey=QWPPOHNGKGFGJK-UHFFFAOYSA-N
PBEPBE/6-311G*
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
O1 |
0.0367 |
1.1342 |
0.0000 |
|
1.1348 |
-0.0085 |
0.0000 |
H2 |
-0.9184 |
1.3510 |
0.0000 |
|
1.3134 |
-0.9715 |
0.0000 |
Cl3 |
0.0367 |
-0.6132 |
0.0000 |
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-0.6113 |
0.0611 |
0.0000 |
Atom - Atom Distances (Å)
|
O1 |
H2 |
Cl3 |
O1 |
|
0.9794 |
1.7475 |
H2 |
0.9794 |
| 2.1842 |
Cl3 |
1.7475 |
2.1842 |
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Maximum atom distance is 2.1842Å
between atoms H2 and Cl3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
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atom1 |
atom2 |
atom3 |
angle |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
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atom1 |
atom2 |
atom3 |
angle |
H2 |
O1 |
Cl3 |
102.789 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.