|
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=
B97D3/3-21G
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
P1 |
0.0000 |
0.9378 |
0.0000 |
|
0.7693 |
-0.5362 |
0.0000 |
O2 |
1.5656 |
0.9822 |
0.0000 |
|
1.7010 |
0.7227 |
0.0000 |
Cl3 |
-0.7367 |
-1.2897 |
0.0000 |
|
-1.4793 |
0.1330 |
0.0000 |
Atom - Atom Distances (Å)
|
P1 |
O2 |
Cl3 |
P1 |
| 1.5662 |
2.3461 |
O2 |
1.5662 |
| 3.2345 |
Cl3 |
2.3461 |
3.2345 |
|
Maximum atom distance is 3.2345Å
between atoms O2 and Cl3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O2 |
P1 |
Cl3 |
109.930 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.