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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
B2PLYP/6-31G*
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
Cl1 |
0.1437 |
0.0077 |
0.0000 |
|
-0.1437 |
0.0081 |
0.0000 |
O2 |
-1.4999 |
0.0979 |
0.0000 |
|
1.4802 |
-0.2614 |
0.0000 |
O3 |
0.4748 |
1.3998 |
0.0000 |
|
-0.6252 |
-1.3394 |
0.0000 |
O4 |
0.4748 |
-0.7058 |
1.2088 |
|
-0.3947 |
0.7535 |
1.2088 |
O5 |
0.4748 |
-0.7058 |
-1.2088 |
|
-0.3947 |
0.7535 |
-1.2088 |
H6 |
-1.8399 |
-0.8198 |
0.0000 |
|
1.9186 |
0.6136 |
0.0000 |
Atom - Atom Distances (Å)
|
Cl1 |
O2 |
O3 |
O4 |
O5 |
H6 |
Cl1 |
| 1.6461 |
1.4309 |
1.4422 |
1.4422 |
2.1493 |
O2 |
1.6461 |
| 2.3653 |
2.4509 |
2.4509 |
0.9787 |
O3 |
1.4309 |
2.3653 |
| 2.4279 |
2.4279 |
3.2070 |
O4 |
1.4422 |
2.4509 |
2.4279 |
| 2.4176 |
2.6138 |
O5 |
1.4422 |
2.4509 |
2.4279 |
2.4176 |
| 2.6138 |
H6 |
2.1493 |
0.9787 |
3.2070 |
2.6138 |
2.6138 |
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Maximum atom distance is 3.2070Å
between atoms O3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O2 |
Cl1 |
O3 |
100.238 |
|
O2 |
Cl1 |
O4 |
104.853 |
O2 |
Cl1 |
O5 |
104.853 |
|
O3 |
Cl1 |
O4 |
115.352 |
O3 |
Cl1 |
O5 |
115.352 |
|
O4 |
Cl1 |
O5 |
113.896 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Cl1 |
O3 |
H6 |
32.822 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.