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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 HClO4 (perchloric acid)
1A CS
1910171554
InChI=1S/ClHO4/c2-1(3,4)5/h(H,2,3,4,5) INChIKey=VLTRZXGMWDSKGL-UHFFFAOYSA-N
HF/TZVP
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
Cl1 |
-0.1282 |
0.0153 |
0.0000 |
|
0.1278 |
-0.0181 |
0.0000 |
O2 |
-0.4749 |
1.3843 |
0.0000 |
|
0.4445 |
-1.3944 |
0.0000 |
O3 |
1.4737 |
0.0638 |
0.0000 |
|
-1.4747 |
-0.0316 |
0.0000 |
O4 |
-0.4749 |
-0.6880 |
1.1863 |
|
0.4898 |
0.6774 |
1.1863 |
O5 |
-0.4749 |
-0.6880 |
-1.1863 |
|
0.4898 |
0.6774 |
-1.1863 |
H6 |
1.7866 |
-0.8369 |
0.0000 |
|
-1.7679 |
0.8758 |
0.0000 |
Atom - Atom Distances (Å)
|
Cl1 |
O2 |
O3 |
O4 |
O5 |
H6 |
Cl1 |
| 1.4123 |
1.6026 |
1.4220 |
1.4220 |
2.0959 |
O2 |
1.4123 |
| 2.3538 |
2.3879 |
2.3879 |
3.1699 |
O3 |
1.6026 |
2.3538 |
| 2.4020 |
2.4020 |
0.9536 |
O4 |
1.4220 |
2.3879 |
2.4020 |
| 2.3727 |
2.5581 |
O5 |
1.4220 |
2.3879 |
2.4020 |
2.3727 |
| 2.5581 |
H6 |
2.0959 |
3.1699 |
0.9536 |
2.5581 |
2.5581 |
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Maximum atom distance is 3.1699Å
between atoms O2 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O2 |
Cl1 |
O3 |
102.476 |
|
O2 |
Cl1 |
O4 |
114.806 |
O2 |
Cl1 |
O5 |
114.806 |
|
O3 |
Cl1 |
O4 |
104.992 |
O3 |
Cl1 |
O5 |
104.992 |
|
O4 |
Cl1 |
O5 |
113.075 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Cl1 |
O3 |
H6 |
107.425 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.