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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
wB97X-D/6-311G*
Point group is C1
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
Cl1 |
-0.1659 |
0.0002 |
-0.3442 |
|
-0.1546 |
0.0001 |
-0.3494 |
O2 |
1.5158 |
-0.0107 |
0.0418 |
|
1.5137 |
-0.0090 |
0.0912 |
H3 |
1.5650 |
0.0054 |
1.0117 |
|
1.5312 |
0.0069 |
1.0621 |
O4 |
-0.6705 |
1.2247 |
0.2804 |
|
-0.6807 |
1.2239 |
0.2586 |
O5 |
-0.6885 |
-1.2150 |
0.2827 |
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-0.6960 |
-1.2159 |
0.2599 |
Atom - Atom Distances (Å)
|
Cl1 |
O2 |
H3 |
O4 |
O5 |
Cl1 |
| 1.7255 |
2.1987 |
1.4643 |
1.4638 |
O2 |
1.7255 |
|
0.9712 |
2.5226 |
2.5234 |
H3 |
2.1987 |
0.9712 |
| 2.6494 |
2.6644 |
O4 |
1.4643 |
2.5226 |
2.6494 |
| 2.4398 |
O5 |
1.4638 |
2.5234 |
2.6644 |
2.4398 |
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Maximum atom distance is 2.6644Å
between atoms H3 and O5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O2 |
Cl1 |
O3 |
25.150 |
|
O2 |
Cl1 |
O4 |
104.228 |
O3 |
Cl1 |
O4 |
90.363 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Cl1 |
O2 |
H5 |
34.205 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.