|
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 OPCl (Phosphorus oxychloride)
1A' CS
1910171554
InChI=1S/ClOP/c1-3-2 INChIKey=
HF/LANL2DZ
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
P1 |
0.0000 |
0.9173 |
0.0000 |
|
0.7358 |
0.5478 |
0.0000 |
O2 |
1.5168 |
0.8613 |
0.0000 |
|
-0.2150 |
1.7310 |
0.0000 |
Cl3 |
-0.7138 |
-1.2147 |
0.0000 |
|
-0.5480 |
-1.2980 |
0.0000 |
Atom - Atom Distances (Å)
|
P1 |
O2 |
Cl3 |
P1 |
| 1.5179 |
2.2483 |
O2 |
1.5179 |
| 3.0472 |
Cl3 |
2.2483 |
3.0472 |
|
Maximum atom distance is 3.0472Å
between atoms O2 and Cl3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O2 |
P1 |
Cl3 |
106.398 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.