|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
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
LSDA/6-31+G**
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
Cl1 |
-0.1483 |
0.0089 |
0.0000 |
|
-0.1420 |
0.0438 |
0.0000 |
O2 |
-0.4864 |
1.4195 |
0.0000 |
|
-0.1366 |
1.4943 |
0.0000 |
O3 |
1.5428 |
0.1017 |
0.0000 |
|
1.5231 |
-0.2663 |
0.0000 |
O4 |
-0.4864 |
-0.7178 |
1.2224 |
|
-0.6424 |
-0.5823 |
1.2224 |
O5 |
-0.4864 |
-0.7178 |
-1.2224 |
|
-0.6424 |
-0.5823 |
-1.2224 |
H6 |
1.8521 |
-0.8368 |
0.0000 |
|
1.6015 |
-1.2513 |
0.0000 |
Atom - Atom Distances (Å)
|
Cl1 |
O2 |
O3 |
O4 |
O5 |
H6 |
Cl1 |
| 1.4506 |
1.6937 |
1.4617 |
1.4617 |
2.1719 |
O2 |
1.4506 |
| 2.4196 |
2.4622 |
2.4622 |
3.2496 |
O3 |
1.6937 |
2.4196 |
| 2.5067 |
2.5067 |
0.9882 |
O4 |
1.4617 |
2.4622 |
2.5067 |
| 2.4448 |
2.6414 |
O5 |
1.4617 |
2.4622 |
2.5067 |
2.4448 |
| 2.6414 |
H6 |
2.1719 |
3.2496 |
0.9882 |
2.6414 |
2.6414 |
|
Maximum atom distance is 3.2496Å
between atoms O2 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O2 |
Cl1 |
O3 |
100.335 |
|
O2 |
Cl1 |
O4 |
115.441 |
O2 |
Cl1 |
O5 |
115.441 |
|
O3 |
Cl1 |
O4 |
104.960 |
O3 |
Cl1 |
O5 |
104.960 |
|
O4 |
Cl1 |
O5 |
113.496 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Cl1 |
O3 |
H6 |
105.097 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.