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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
B3PW91/3-21G*
Point group is Cs
Atom |
Internal |
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Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
O1 |
0.0376 |
1.1361 |
0.0000 |
|
1.1367 |
-0.0078 |
0.0000 |
H2 |
-0.9409 |
1.3539 |
0.0000 |
|
1.3152 |
-0.9942 |
0.0000 |
Cl3 |
0.0376 |
-0.6143 |
0.0000 |
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-0.6123 |
0.0621 |
0.0000 |
Atom - Atom Distances (Å)
|
O1 |
H2 |
Cl3 |
O1 |
|
1.0025 |
1.7504 |
H2 |
1.0025 |
| 2.1980 |
Cl3 |
1.7504 |
2.1980 |
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Maximum atom distance is 2.1980Å
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 |
102.544 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.