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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 HPO (Hydrogen phosphorus oxide)
1A' CS
1910171554
InChI=1S/HOP/c1-2/h1H INChIKey=DMGNFLJBACZMRM-UHFFFAOYSA-N
wB97X-D/6-31G*
Point group is Cs
Atom |
Internal |
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Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
P1 |
0.0586 |
-0.4780 |
0.0000 |
|
-0.4740 |
0.0850 |
0.0000 |
O2 |
0.0586 |
1.0059 |
0.0000 |
|
1.0076 |
0.0027 |
0.0000 |
H3 |
-1.3471 |
-0.8766 |
0.0000 |
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-0.9500 |
-1.2964 |
0.0000 |
Atom - Atom Distances (Å)
|
P1 |
O2 |
H3 |
P1 |
| 1.4839 |
1.4611 |
O2 |
1.4839 |
| 2.3494 |
H3 |
1.4611 |
2.3494 |
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Maximum atom distance is 2.3494Å
between atoms O2 and H3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
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atom1 |
atom2 |
atom3 |
angle |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
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atom1 |
atom2 |
atom3 |
angle |
O2 |
P1 |
H3 |
105.831 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.