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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 HClO3 (Chloric Acid)
1A C1
1910171554
InChI=1S/ClHO3/c2-1(3)4/h(H,2,3,4) INChIKey=XTEGARKTQYYJKE-UHFFFAOYSA-N
B2PLYP/aug-cc-pVDZ
Point group is C1
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
Cl1 |
-0.1833 |
0.0120 |
-0.3496 |
|
-0.1754 |
0.0044 |
-0.3538 |
O2 |
1.5332 |
-0.3987 |
0.0747 |
|
1.5504 |
-0.3158 |
0.1092 |
H3 |
1.7240 |
0.2808 |
0.7520 |
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1.6881 |
0.3685 |
0.7945 |
O4 |
-0.3572 |
1.3867 |
0.2523 |
|
-0.4376 |
1.3637 |
0.2510 |
O5 |
-1.0020 |
-1.0487 |
0.3219 |
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-0.9511 |
-1.1033 |
0.2923 |
Atom - Atom Distances (Å)
|
Cl1 |
O2 |
H3 |
O4 |
O5 |
Cl1 |
| 1.8152 |
2.2189 |
1.5107 |
1.4988 |
O2 |
1.8152 |
|
0.9782 |
2.6063 |
2.6289 |
H3 |
2.2189 |
0.9782 |
| 2.4092 |
3.0633 |
O4 |
1.5107 |
2.6063 |
2.4092 |
| 2.5203 |
O5 |
1.4988 |
2.6289 |
3.0633 |
2.5203 |
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Maximum atom distance is 3.0633Å
between atoms H3 and O5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O2 |
Cl1 |
O3 |
25.652 |
|
O2 |
Cl1 |
O4 |
102.805 |
O3 |
Cl1 |
O4 |
77.932 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Cl1 |
O2 |
H5 |
33.489 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.