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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/aug-cc-pVTZ
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
P1 |
0.0000 |
0.8405 |
0.0000 |
|
0.6703 |
0.5072 |
0.0000 |
O2 |
1.4712 |
0.8586 |
0.0000 |
|
-0.2030 |
1.6913 |
0.0000 |
Cl3 |
-0.6923 |
-1.1457 |
0.0000 |
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-0.4959 |
-1.2434 |
0.0000 |
Atom - Atom Distances (Å)
|
P1 |
O2 |
Cl3 |
P1 |
| 1.4713 |
2.1034 |
O2 |
1.4713 |
| 2.9493 |
Cl3 |
2.1034 |
2.9493 |
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Maximum atom distance is 2.9493Å
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 |
109.921 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.