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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=
B3LYP/SDD
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
P1 |
0.0000 |
0.9283 |
0.0000 |
|
0.7540 |
0.5416 |
0.0000 |
O2 |
1.5551 |
0.9282 |
0.0000 |
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-0.1534 |
1.8046 |
0.0000 |
Cl3 |
-0.7318 |
-1.2559 |
0.0000 |
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-0.5931 |
-1.3271 |
0.0000 |
Atom - Atom Distances (Å)
|
P1 |
O2 |
Cl3 |
P1 |
| 1.5551 |
2.3036 |
O2 |
1.5551 |
| 3.1624 |
Cl3 |
2.3036 |
3.1624 |
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Maximum atom distance is 3.1624Å
between atoms O2 and Cl3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
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atom1 |
atom2 |
atom3 |
angle |
O2 |
P1 |
Cl3 |
108.518 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.