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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for HPO (Hydrogen phosphorus oxide)
1A' CS
1910171554
InChI=1S/HOP/c1-2/h1H INChIKey=DMGNFLJBACZMRM-UHFFFAOYSA-N
mPW1PW91/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| P1 |
0.0588 |
-0.4817 |
0.0000 |
|
-0.4843 |
0.0317 |
0.0000 |
| O2 |
0.0588 |
1.0116 |
0.0000 |
|
1.0067 |
0.1156 |
0.0000 |
| H3 |
-1.3533 |
-0.8669 |
0.0000 |
|
-0.7895 |
-1.4000 |
0.0000 |
Atom - Atom Distances (Å)
| |
P1 |
O2 |
H3 |
| P1 |
| 1.4933 |
1.4638 |
| O2 |
1.4933 |
| 2.3501 |
| H3 |
1.4638 |
2.3501 |
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Maximum atom distance is 2.3501Å
between atoms O2 and H3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
P1 |
H3 |
105.259 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.