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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
MP2/CEP-121G
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
Cl1 |
-0.1803 |
0.0066 |
0.0000 |
|
-0.1761 |
0.0391 |
0.0000 |
O2 |
-0.5666 |
1.6044 |
0.0000 |
|
-0.2666 |
1.6805 |
0.0000 |
O3 |
1.8140 |
0.1203 |
0.0000 |
|
1.8058 |
-0.2103 |
0.0000 |
O4 |
-0.5666 |
-0.8178 |
1.3921 |
|
-0.7054 |
-0.7017 |
1.3921 |
O5 |
-0.5666 |
-0.8178 |
-1.3921 |
|
-0.7054 |
-0.7017 |
-1.3921 |
H6 |
2.1518 |
-0.8236 |
0.0000 |
|
1.9671 |
-1.1998 |
0.0000 |
Atom - Atom Distances (Å)
|
Cl1 |
O2 |
O3 |
O4 |
O5 |
H6 |
Cl1 |
| 1.6439 |
1.9975 |
1.6634 |
1.6634 |
2.4755 |
O2 |
1.6439 |
| 2.8053 |
2.7937 |
2.7937 |
3.6449 |
O3 |
1.9975 |
2.8053 |
| 2.9130 |
2.9130 |
1.0025 |
O4 |
1.6634 |
2.7937 |
2.9130 |
| 2.7841 |
3.0542 |
O5 |
1.6634 |
2.7937 |
2.9130 |
2.7841 |
| 3.0542 |
H6 |
2.4755 |
3.6449 |
1.0025 |
3.0542 |
3.0542 |
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Maximum atom distance is 3.6449Å
between atoms O2 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O2 |
Cl1 |
O3 |
100.329 |
|
O2 |
Cl1 |
O4 |
115.286 |
O2 |
Cl1 |
O5 |
115.286 |
|
O3 |
Cl1 |
O4 |
105.078 |
O3 |
Cl1 |
O5 |
105.078 |
|
O4 |
Cl1 |
O5 |
113.629 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Cl1 |
O3 |
H6 |
106.430 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.