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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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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
QCISD/6-31G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| Cl1 |
-0.1657 |
0.0218 |
-0.3469 |
|
0.1569 |
-0.0169 |
0.3513 |
| O2 |
1.4518 |
-0.4199 |
0.0524 |
|
-1.4640 |
0.3677 |
-0.0912 |
| H3 |
1.5723 |
-0.0454 |
0.9557 |
|
-1.5462 |
-0.0081 |
-0.9984 |
| O4 |
-0.2814 |
1.3790 |
0.2559 |
|
0.3378 |
-1.3672 |
-0.2510 |
| O5 |
-1.0147 |
-0.9996 |
0.3095 |
|
0.9862 |
1.0364 |
-0.2794 |
Atom - Atom Distances (Å)
| |
Cl1 |
O2 |
H3 |
O4 |
O5 |
| Cl1 |
| 1.7236 |
2.1730 |
1.4896 |
1.4815 |
| O2 |
1.7236 |
|
0.9853 |
2.5063 |
2.5467 |
| H3 |
2.1730 |
0.9853 |
| 2.4403 |
2.8321 |
| O4 |
1.4896 |
2.5063 |
2.4403 |
| 2.4896 |
| O5 |
1.4815 |
2.5467 |
2.8321 |
2.4896 |
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Maximum atom distance is 2.8321Å
between atoms H3 and O5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
Cl1 |
O3 |
26.187 |
|
O2 |
Cl1 |
O4 |
102.277 |
|
O3 |
Cl1 |
O4 |
81.240 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Cl1 |
O2 |
H5 |
34.191 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.