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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
HSEh1PBE/6-31G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| P1 |
0.0389 |
-0.5729 |
0.0000 |
|
-0.5668 |
0.0920 |
0.0000 |
| O2 |
0.0389 |
1.0989 |
0.0000 |
|
1.0977 |
-0.0633 |
0.0000 |
| H3 |
0.9539 |
1.3946 |
0.0000 |
|
1.4771 |
0.8203 |
0.0000 |
| H4 |
-0.9245 |
-0.7963 |
1.0271 |
|
-0.8788 |
-0.8466 |
1.0271 |
| H5 |
-0.9245 |
-0.7963 |
-1.0271 |
|
-0.8788 |
-0.8466 |
-1.0271 |
Atom - Atom Distances (Å)
| |
P1 |
O2 |
H3 |
H4 |
H5 |
| P1 |
| 1.6717 |
2.1698 |
1.4258 |
1.4258 |
| O2 |
1.6717 |
|
0.9616 |
2.3611 |
2.3611 |
| H3 |
2.1698 |
0.9616 |
| 3.0632 |
3.0632 |
| H4 |
1.4258 |
2.3611 |
3.0632 |
| 2.0541 |
| H5 |
1.4258 |
2.3611 |
3.0632 |
2.0541 |
|
Maximum atom distance is 3.0632Å
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 |
107.909 |
|
O2 |
P1 |
H4 |
99.018 |
|
O2 |
P1 |
H5 |
99.018 |
|
H4 |
P1 |
H5 |
92.163 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.