|
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
PBE1PBE/6-31G*
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
P1 |
0.0387 |
-0.5732 |
0.0000 |
|
-0.5671 |
0.0917 |
0.0000 |
O2 |
0.0387 |
1.0989 |
0.0000 |
|
1.0978 |
-0.0635 |
0.0000 |
H3 |
0.9571 |
1.3950 |
0.0000 |
|
1.4778 |
0.8235 |
0.0000 |
H4 |
-0.9234 |
-0.7945 |
1.0270 |
|
-0.8768 |
-0.8456 |
1.0270 |
H5 |
-0.9234 |
-0.7945 |
-1.0270 |
|
-0.8768 |
-0.8456 |
-1.0270 |
Atom - Atom Distances (Å)
|
P1 |
O2 |
H3 |
H4 |
H5 |
P1 |
| 1.6721 |
2.1719 |
1.4245 |
1.4245 |
O2 |
1.6721 |
|
0.9650 |
2.3591 |
2.3591 |
H3 |
2.1719 |
0.9650 |
| 3.0635 |
3.0635 |
H4 |
1.4245 |
2.3591 |
3.0635 |
| 2.0540 |
H5 |
1.4245 |
2.3591 |
3.0635 |
2.0540 |
|
Maximum atom distance is 3.0635Å
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 |
107.868 |
|
O2 |
P1 |
H4 |
98.939 |
O2 |
P1 |
H5 |
98.939 |
|
H4 |
P1 |
H5 |
92.264 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.