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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
B3LYP/STO-3G
Point group is Cs
Atom |
Internal |
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Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
O1 |
0.0396 |
1.1743 |
0.0000 |
|
1.1719 |
0.0846 |
0.0000 |
H2 |
-0.9909 |
1.3134 |
0.0000 |
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1.3504 |
-0.9399 |
0.0000 |
Cl3 |
0.0396 |
-0.6299 |
0.0000 |
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-0.6309 |
0.0155 |
0.0000 |
Atom - Atom Distances (Å)
|
O1 |
H2 |
Cl3 |
O1 |
|
1.0399 |
1.8042 |
H2 |
1.0399 |
| 2.1996 |
Cl3 |
1.8042 |
2.1996 |
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Maximum atom distance is 2.1996Å
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 |
97.687 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.