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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
MP2/cc-pVTZ
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
P1 |
0.0382 |
-0.5722 |
0.0000 |
|
-0.5662 |
0.0906 |
0.0000 |
O2 |
0.0382 |
1.0955 |
0.0000 |
|
1.0944 |
-0.0627 |
0.0000 |
H3 |
0.9528 |
1.3882 |
0.0000 |
|
1.4700 |
0.8211 |
0.0000 |
H4 |
-0.9154 |
-0.7852 |
1.0223 |
|
-0.8660 |
-0.8393 |
1.0223 |
H5 |
-0.9154 |
-0.7852 |
-1.0223 |
|
-0.8660 |
-0.8393 |
-1.0223 |
Atom - Atom Distances (Å)
|
P1 |
O2 |
H3 |
H4 |
H5 |
P1 |
| 1.6677 |
2.1633 |
1.4141 |
1.4141 |
O2 |
1.6677 |
|
0.9603 |
2.3434 |
2.3434 |
H3 |
2.1633 |
0.9603 |
| 3.0429 |
3.0429 |
H4 |
1.4141 |
2.3434 |
3.0429 |
| 2.0446 |
H5 |
1.4141 |
2.3434 |
3.0429 |
2.0446 |
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Maximum atom distance is 3.0429Å
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 |
107.745 |
|
O2 |
P1 |
H4 |
98.663 |
O2 |
P1 |
H5 |
98.663 |
|
H4 |
P1 |
H5 |
92.591 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.