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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
B3LYP/CEP-121G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| P1 |
0.0414 |
-0.6264 |
0.0000 |
|
-0.6276 |
-0.0158 |
0.0000 |
| O2 |
0.0414 |
1.1784 |
0.0000 |
|
1.1698 |
0.1484 |
0.0000 |
| H3 |
0.9554 |
1.5306 |
0.0000 |
|
1.4374 |
1.0907 |
0.0000 |
| H4 |
-0.9533 |
-0.7807 |
1.0612 |
|
-0.6907 |
-1.0204 |
1.0612 |
| H5 |
-0.9533 |
-0.7807 |
-1.0612 |
|
-0.6907 |
-1.0204 |
-1.0612 |
Atom - Atom Distances (Å)
| |
P1 |
O2 |
H3 |
H4 |
H5 |
| P1 |
| 1.8049 |
2.3428 |
1.4626 |
1.4626 |
| O2 |
1.8049 |
|
0.9796 |
2.4400 |
2.4400 |
| H3 |
2.3428 |
0.9796 |
| 3.1799 |
3.1799 |
| H4 |
1.4626 |
2.4400 |
3.1799 |
| 2.1223 |
| H5 |
1.4626 |
2.4400 |
3.1799 |
2.1223 |
|
Maximum atom distance is 3.1799Å
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 |
111.071 |
|
O2 |
P1 |
H4 |
96.054 |
|
O2 |
P1 |
H5 |
96.054 |
|
H4 |
P1 |
H5 |
93.025 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.