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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 H2POH (Phosphinous acid)
1A1' CS trans
1910171554
InChI=1S/H3OP/c1-2/h1H,2H2 INChIKey=RYIOLWQRQXDECZ-UHFFFAOYSA-N
CISD/6-311G*
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
P1 |
-0.1050 |
-0.5658 |
0.0000 |
|
-0.5667 |
-0.1000 |
0.0000 |
O2 |
-0.1050 |
1.0830 |
0.0000 |
|
1.0820 |
-0.1144 |
0.0000 |
H3 |
0.7442 |
1.5154 |
0.0000 |
|
1.5218 |
0.7310 |
0.0000 |
H4 |
0.8350 |
-0.8462 |
1.0316 |
|
-0.8389 |
0.8423 |
1.0316 |
H5 |
0.8350 |
-0.8462 |
-1.0316 |
|
-0.8389 |
0.8423 |
-1.0316 |
Atom - Atom Distances (Å)
|
P1 |
O2 |
H3 |
H4 |
H5 |
P1 |
| 1.6487 |
2.2477 |
1.4235 |
1.4235 |
O2 |
1.6487 |
|
0.9529 |
2.3811 |
2.3811 |
H3 |
2.2477 |
0.9529 |
| 2.5787 |
2.5787 |
H4 |
1.4235 |
2.3811 |
2.5787 |
| 2.0632 |
H5 |
1.4235 |
2.3811 |
2.5787 |
2.0632 |
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Maximum atom distance is 2.5787Å
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 |
116.985 |
|
O2 |
P1 |
H4 |
101.363 |
O2 |
P1 |
H5 |
101.363 |
|
H4 |
P1 |
H5 |
92.889 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.