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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 trans
1910171554
InChI=1S/H3OP/c1-2/h1H,2H2 INChIKey=RYIOLWQRQXDECZ-UHFFFAOYSA-N
G3MP2
This model chemistry uses a geometry from
MP2=FULL/6-31G*
Point group is Cs
| Atom |
Internal |
| x (Å) |
y (Å) |
z (Å) |
| P1 |
-0.1065 |
-0.5708 |
0.0000 |
| O2 |
-0.1065 |
1.0996 |
0.0000 |
| H3 |
0.7856 |
1.4858 |
0.0000 |
| H4 |
0.8320 |
-0.8604 |
1.0303 |
| H5 |
0.8320 |
-0.8604 |
-1.0303 |
Atom - Atom Distances (Å)
| |
P1 |
O2 |
H3 |
H4 |
H5 |
| P1 |
| 1.6704 |
2.2417 |
1.4235 |
1.4235 |
| O2 |
1.6704 |
|
0.9721 |
2.4050 |
2.4050 |
| H3 |
2.2417 |
0.9721 |
| 2.5629 |
2.5629 |
| H4 |
1.4235 |
2.4050 |
2.5629 |
| 2.0606 |
| H5 |
1.4235 |
2.4050 |
2.5629 |
2.0606 |
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Maximum atom distance is 2.5629Å
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 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.