|
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 HClO3 (Chloric Acid)
1A C1
1910171554
InChI=1S/ClHO3/c2-1(3)4/h(H,2,3,4) INChIKey=XTEGARKTQYYJKE-UHFFFAOYSA-N
B2PLYP=FULLultrafine/3-21G
Point group is C1
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
Cl1 |
-0.2170 |
0.0283 |
-0.3954 |
|
0.2049 |
-0.0276 |
0.4019 |
O2 |
1.6242 |
-0.6756 |
0.0861 |
|
-1.6237 |
0.6688 |
-0.1354 |
H3 |
1.7918 |
-0.0123 |
0.8379 |
|
-1.7654 |
0.0051 |
-0.8923 |
O4 |
-0.0687 |
1.5417 |
0.2772 |
|
0.0837 |
-1.5412 |
-0.2756 |
O5 |
-1.3183 |
-0.9247 |
0.3722 |
|
1.3252 |
0.9305 |
-0.3314 |
Atom - Atom Distances (Å)
|
Cl1 |
O2 |
H3 |
O4 |
O5 |
Cl1 |
| 2.0291 |
2.3576 |
1.6628 |
1.6464 |
O2 |
2.0291 |
|
1.0166 |
2.7963 |
2.9669 |
H3 |
2.3576 |
1.0166 |
| 2.4881 |
3.2745 |
O4 |
1.6628 |
2.7963 |
2.4881 |
| 2.7665 |
O5 |
1.6464 |
2.9669 |
3.2745 |
2.7665 |
|
Maximum atom distance is 3.2745Å
between atoms H3 and O5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O2 |
Cl1 |
O3 |
25.410 |
|
O2 |
Cl1 |
O4 |
97.981 |
O3 |
Cl1 |
O4 |
74.220 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Cl1 |
O2 |
H5 |
32.013 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.