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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/aug-cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| P1 |
0.0399 |
-0.5810 |
0.0000 |
|
-0.5822 |
-0.0137 |
0.0000 |
| O2 |
0.0399 |
1.1081 |
0.0000 |
|
1.0997 |
0.1414 |
0.0000 |
| H3 |
0.9555 |
1.4112 |
0.0000 |
|
1.3175 |
1.0810 |
0.0000 |
| H4 |
-0.9362 |
-0.7802 |
1.0290 |
|
-0.6909 |
-1.0039 |
1.0290 |
| H5 |
-0.9362 |
-0.7802 |
-1.0290 |
|
-0.6909 |
-1.0039 |
-1.0290 |
Atom - Atom Distances (Å)
| |
P1 |
O2 |
H3 |
H4 |
H5 |
| P1 |
| 1.6891 |
2.1926 |
1.4322 |
1.4322 |
| O2 |
1.6891 |
|
0.9645 |
2.3616 |
2.3616 |
| H3 |
2.1926 |
0.9645 |
| 3.0724 |
3.0724 |
| H4 |
1.4322 |
2.3616 |
3.0724 |
| 2.0580 |
| H5 |
1.4322 |
2.3616 |
3.0724 |
2.0580 |
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Maximum atom distance is 3.0724Å
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 |
108.319 |
|
O2 |
P1 |
H4 |
97.993 |
|
O2 |
P1 |
H5 |
97.993 |
|
H4 |
P1 |
H5 |
91.858 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.