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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 PPO (Phosphorus oxide phosphide)
1Σ C*V
1910171554
InChI=1S/OP2/c1-3-2 INChIKey=BUYIAIMTTAEIOB-UHFFFAOYSA-N
B3LYP/TZVP
Point group is C∞v
Atom |
Internal |
x (Å) |
y (Å) |
z (Å) |
P1 |
0.0000 |
0.0000 |
1.4656 |
P2 |
0.0000 |
0.0000 |
-0.4365 |
O3 |
0.0000 |
0.0000 |
-1.9296 |
Atom - Atom Distances (Å)
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P1 |
P2 |
O3 |
P1 |
| 1.9021 |
3.3952 |
P2 |
1.9021 |
| 1.4931 |
O3 |
3.3952 |
1.4931 |
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Maximum atom distance is 3.3952Å
between atoms P1 and O3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
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atom1 |
atom2 |
atom3 |
angle |
P1 |
P2 |
O3 |
180.000 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.