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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 trans
1910171554
InChI=1S/H3OP/c1-2/h1H,2H2 INChIKey=RYIOLWQRQXDECZ-UHFFFAOYSA-N
CCD/6-311G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| P1 |
-0.1057 |
-0.5674 |
0.0000 |
|
-0.5663 |
-0.1112 |
0.0000 |
| O2 |
-0.1057 |
1.0861 |
0.0000 |
|
1.0871 |
-0.0952 |
0.0000 |
| H3 |
0.7480 |
1.5184 |
0.0000 |
|
1.5111 |
0.7626 |
0.0000 |
| H4 |
0.8415 |
-0.8481 |
1.0353 |
|
-0.8562 |
0.8333 |
1.0353 |
| H5 |
0.8415 |
-0.8481 |
-1.0353 |
|
-0.8562 |
0.8333 |
-1.0353 |
Atom - Atom Distances (Å)
| |
P1 |
O2 |
H3 |
H4 |
H5 |
| P1 |
| 1.6535 |
2.2537 |
1.4311 |
1.4311 |
| O2 |
1.6535 |
|
0.9569 |
2.3896 |
2.3896 |
| H3 |
2.2537 |
0.9569 |
| 2.5847 |
2.5847 |
| H4 |
1.4311 |
2.3896 |
2.5847 |
| 2.0706 |
| H5 |
1.4311 |
2.3896 |
2.5847 |
2.0706 |
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Maximum atom distance is 2.5847Å
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 |
116.855 |
|
O2 |
P1 |
H4 |
101.311 |
|
O2 |
P1 |
H5 |
101.311 |
|
H4 |
P1 |
H5 |
92.682 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.