|
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=
MP4=FULL/cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| P1 |
0.0000 |
0.8504 |
0.0000 |
|
0.6725 |
-0.5205 |
0.0000 |
| O2 |
1.5218 |
0.8583 |
0.0000 |
|
1.6102 |
0.6781 |
0.0000 |
| Cl3 |
-0.7161 |
-1.1543 |
0.0000 |
|
-1.3511 |
0.1401 |
0.0000 |
Atom - Atom Distances (Å)
| |
P1 |
O2 |
Cl3 |
| P1 |
| 1.5218 |
2.1287 |
| O2 |
1.5218 |
| 3.0098 |
| Cl3 |
2.1287 |
3.0098 |
|
Maximum atom distance is 3.0098Å
between atoms O2 and Cl3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.