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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
M06-2X/6-31G*
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
P1 |
0.0384 |
-0.5734 |
0.0000 |
|
-0.5745 |
-0.0139 |
0.0000 |
O2 |
0.0384 |
1.0958 |
0.0000 |
|
1.0877 |
0.1379 |
0.0000 |
H3 |
0.9527 |
1.4068 |
0.0000 |
|
1.3143 |
1.0767 |
0.0000 |
H4 |
-0.9183 |
-0.7863 |
1.0248 |
|
-0.6995 |
-0.9860 |
1.0248 |
H5 |
-0.9183 |
-0.7863 |
-1.0248 |
|
-0.6995 |
-0.9860 |
-1.0248 |
Atom - Atom Distances (Å)
|
P1 |
O2 |
H3 |
H4 |
H5 |
P1 |
| 1.6691 |
2.1810 |
1.4180 |
1.4180 |
O2 |
1.6691 |
|
0.9657 |
2.3469 |
2.3469 |
H3 |
2.1810 |
0.9657 |
| 3.0595 |
3.0595 |
H4 |
1.4180 |
2.3469 |
3.0595 |
| 2.0495 |
H5 |
1.4180 |
2.3469 |
3.0595 |
2.0495 |
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Maximum atom distance is 3.0595Å
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 |
108.787 |
|
O2 |
P1 |
H4 |
98.638 |
O2 |
P1 |
H5 |
98.638 |
|
H4 |
P1 |
H5 |
92.551 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.