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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 H2POH (Phosphinous acid)
1A1' CS cis
1910171554
InChI=1S/H3OP/c1-2/h1H,2H2 INChIKey=RYIOLWQRQXDECZ-UHFFFAOYSA-N
B97D3/3-21G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| P1 |
0.0389 |
-0.6079 |
0.0000 |
|
-0.6089 |
-0.0172 |
0.0000 |
| O2 |
0.0389 |
1.1675 |
0.0000 |
|
1.1590 |
0.1462 |
0.0000 |
| H3 |
1.0013 |
1.4410 |
0.0000 |
|
1.3427 |
1.1297 |
0.0000 |
| H4 |
-0.9476 |
-0.8311 |
1.0484 |
|
-0.7404 |
-1.0201 |
1.0484 |
| H5 |
-0.9476 |
-0.8311 |
-1.0484 |
|
-0.7404 |
-1.0201 |
-1.0484 |
Atom - Atom Distances (Å)
| |
P1 |
O2 |
H3 |
H4 |
H5 |
| P1 |
| 1.7754 |
2.2637 |
1.4568 |
1.4568 |
| O2 |
1.7754 |
|
1.0005 |
2.4631 |
2.4631 |
| H3 |
2.2637 |
1.0005 |
| 3.1718 |
3.1718 |
| H4 |
1.4568 |
2.4631 |
3.1718 |
| 2.0969 |
| H5 |
1.4568 |
2.4631 |
3.1718 |
2.0969 |
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Maximum atom distance is 3.1718Å
between atoms H3 and H4.
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 |
|
P1 |
O2 |
H3 |
112.973 |
|
O2 |
P1 |
H4 |
100.306 |
|
O2 |
P1 |
H5 |
100.306 |
|
H4 |
P1 |
H5 |
92.918 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.