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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=
M06-2X/6-31G
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
P1 |
0.0000 |
0.9064 |
0.0000 |
|
0.7197 |
0.5511 |
0.0000 |
O2 |
1.5554 |
0.8582 |
0.0000 |
|
-0.2642 |
1.7567 |
0.0000 |
Cl3 |
-0.7319 |
-1.2036 |
0.0000 |
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-0.5107 |
-1.3129 |
0.0000 |
Atom - Atom Distances (Å)
|
P1 |
O2 |
Cl3 |
P1 |
| 1.5561 |
2.2334 |
O2 |
1.5561 |
| 3.0794 |
Cl3 |
2.2334 |
3.0794 |
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Maximum atom distance is 3.0794Å
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 |
107.355 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.