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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 cis
1910171554
InChI=1S/H3OP/c1-2/h1H,2H2 INChIKey=RYIOLWQRQXDECZ-UHFFFAOYSA-N
HF/daug-cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| P1 |
0.0382 |
-0.5627 |
0.0000 |
|
-0.5638 |
-0.0130 |
0.0000 |
| O2 |
0.0382 |
1.0733 |
0.0000 |
|
1.0654 |
0.1355 |
0.0000 |
| H3 |
0.9076 |
1.4295 |
0.0000 |
|
1.3412 |
1.0336 |
0.0000 |
| H4 |
-0.8932 |
-0.7882 |
1.0319 |
|
-0.7039 |
-0.9611 |
1.0319 |
| H5 |
-0.8932 |
-0.7882 |
-1.0319 |
|
-0.7039 |
-0.9611 |
-1.0319 |
Atom - Atom Distances (Å)
| |
P1 |
O2 |
H3 |
H4 |
H5 |
| P1 |
| 1.6360 |
2.1736 |
1.4083 |
1.4083 |
| O2 |
1.6360 |
|
0.9395 |
2.3233 |
2.3233 |
| H3 |
2.1736 |
0.9395 |
| 3.0374 |
3.0374 |
| H4 |
1.4083 |
2.3233 |
3.0374 |
| 2.0638 |
| H5 |
1.4083 |
2.3233 |
3.0374 |
2.0638 |
|
Maximum atom distance is 3.0374Å
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 |
112.281 |
|
O2 |
P1 |
H4 |
99.218 |
|
O2 |
P1 |
H5 |
99.218 |
|
H4 |
P1 |
H5 |
94.236 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.