|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for H2POH (Phosphinous acid)
1A1' CS cis
1910171554
InChI=1S/H3OP/c1-2/h1H,2H2 INChIKey=RYIOLWQRQXDECZ-UHFFFAOYSA-N
CCD/6-31G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| P1 |
0.0376 |
-0.5763 |
0.0000 |
|
-0.5705 |
0.0898 |
0.0000 |
| O2 |
0.0376 |
1.1024 |
0.0000 |
|
1.1013 |
-0.0626 |
0.0000 |
| H3 |
0.9481 |
1.4080 |
0.0000 |
|
1.4882 |
0.8164 |
0.0000 |
| H4 |
-0.9070 |
-0.7912 |
1.0250 |
|
-0.8703 |
-0.8315 |
1.0250 |
| H5 |
-0.9070 |
-0.7912 |
-1.0250 |
|
-0.8703 |
-0.8315 |
-1.0250 |
Atom - Atom Distances (Å)
| |
P1 |
O2 |
H3 |
H4 |
H5 |
| P1 |
| 1.6788 |
2.1832 |
1.4104 |
1.4104 |
| O2 |
1.6788 |
|
0.9604 |
2.3514 |
2.3514 |
| H3 |
2.1832 |
0.9604 |
| 3.0543 |
3.0543 |
| H4 |
1.4104 |
2.3514 |
3.0543 |
| 2.0501 |
| H5 |
1.4104 |
2.3514 |
3.0543 |
2.0501 |
|
Maximum atom distance is 3.0543Å
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 |
108.552 |
|
O2 |
P1 |
H4 |
98.764 |
|
O2 |
P1 |
H5 |
98.764 |
|
H4 |
P1 |
H5 |
93.231 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.