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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
MP3=FULL/cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| P1 |
-0.1064 |
-0.5637 |
0.0000 |
|
-0.5646 |
-0.1012 |
0.0000 |
| O2 |
-0.1064 |
1.0828 |
0.0000 |
|
1.0818 |
-0.1162 |
0.0000 |
| H3 |
0.7664 |
1.4665 |
0.0000 |
|
1.4734 |
0.7531 |
0.0000 |
| H4 |
0.8399 |
-0.8368 |
1.0192 |
|
-0.8292 |
0.8474 |
1.0192 |
| H5 |
0.8399 |
-0.8368 |
-1.0192 |
|
-0.8292 |
0.8474 |
-1.0192 |
Atom - Atom Distances (Å)
| |
P1 |
O2 |
H3 |
H4 |
H5 |
| P1 |
| 1.6465 |
2.2098 |
1.4173 |
1.4173 |
| O2 |
1.6465 |
|
0.9534 |
2.3705 |
2.3705 |
| H3 |
2.2098 |
0.9534 |
| 2.5198 |
2.5198 |
| H4 |
1.4173 |
2.3705 |
2.5198 |
| 2.0384 |
| H5 |
1.4173 |
2.3705 |
2.5198 |
2.0384 |
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Maximum atom distance is 2.5198Å
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 |
113.730 |
|
O2 |
P1 |
H4 |
101.112 |
|
O2 |
P1 |
H5 |
101.112 |
|
H4 |
P1 |
H5 |
91.961 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.