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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 OPCl (Phosphorus oxychloride)
1A' CS
1910171554
InChI=1S/ClOP/c1-3-2 INChIKey=
QCISD/6-31G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| P1 |
0.0000 |
0.9393 |
0.0000 |
|
0.7538 |
-0.5603 |
0.0000 |
| O2 |
1.6002 |
0.8867 |
0.0000 |
|
1.6662 |
0.7553 |
0.0000 |
| Cl3 |
-0.7530 |
-1.2460 |
0.0000 |
|
-1.4492 |
0.1390 |
0.0000 |
Atom - Atom Distances (Å)
| |
P1 |
O2 |
Cl3 |
| P1 |
| 1.6010 |
2.3114 |
| O2 |
1.6010 |
| 3.1758 |
| Cl3 |
2.3114 |
3.1758 |
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Maximum atom distance is 3.1758Å
between atoms O2 and Cl3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
P1 |
Cl3 |
107.132 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.