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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
MP3=FULL/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| P1 |
0.0378 |
-0.5755 |
0.0000 |
|
-0.5765 |
-0.0144 |
0.0000 |
| O2 |
0.0378 |
1.1013 |
0.0000 |
|
1.0933 |
0.1372 |
0.0000 |
| H3 |
0.9535 |
1.4109 |
0.0000 |
|
1.3189 |
1.0772 |
0.0000 |
| H4 |
-0.9111 |
-0.7943 |
1.0333 |
|
-0.7087 |
-0.9793 |
1.0333 |
| H5 |
-0.9111 |
-0.7943 |
-1.0333 |
|
-0.7087 |
-0.9793 |
-1.0333 |
Atom - Atom Distances (Å)
| |
P1 |
O2 |
H3 |
H4 |
H5 |
| P1 |
| 1.6767 |
2.1872 |
1.4199 |
1.4199 |
| O2 |
1.6767 |
|
0.9666 |
2.3583 |
2.3583 |
| H3 |
2.1872 |
0.9666 |
| 3.0672 |
3.0672 |
| H4 |
1.4199 |
2.3583 |
3.0672 |
| 2.0666 |
| H5 |
1.4199 |
2.3583 |
3.0672 |
2.0666 |
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Maximum atom distance is 3.0672Å
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 |
108.682 |
|
O2 |
P1 |
H4 |
98.867 |
|
O2 |
P1 |
H5 |
98.867 |
|
H4 |
P1 |
H5 |
93.395 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.