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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 trans
1910171554
InChI=1S/H3OP/c1-2/h1H,2H2 INChIKey=RYIOLWQRQXDECZ-UHFFFAOYSA-N
MP2=FULL/3-21G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| P1 |
-0.1055 |
-0.5642 |
0.0000 |
|
-0.5631 |
-0.1112 |
0.0000 |
| O2 |
-0.1055 |
1.0903 |
0.0000 |
|
1.0913 |
-0.0946 |
0.0000 |
| H3 |
0.7754 |
1.5417 |
0.0000 |
|
1.5339 |
0.7908 |
0.0000 |
| H4 |
0.8257 |
-0.9009 |
1.0200 |
|
-0.9092 |
0.8166 |
1.0200 |
| H5 |
0.8257 |
-0.9009 |
-1.0200 |
|
-0.9092 |
0.8166 |
-1.0200 |
Atom - Atom Distances (Å)
| |
P1 |
O2 |
H3 |
H4 |
H5 |
| P1 |
| 1.6545 |
2.2827 |
1.4216 |
1.4216 |
| O2 |
1.6545 |
|
0.9898 |
2.4234 |
2.4234 |
| H3 |
2.2827 |
0.9898 |
| 2.6475 |
2.6475 |
| H4 |
1.4216 |
2.4234 |
2.6475 |
| 2.0401 |
| H5 |
1.4216 |
2.4234 |
2.6475 |
2.0401 |
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Maximum atom distance is 2.6475Å
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 |
117.132 |
|
O2 |
P1 |
H4 |
103.703 |
|
O2 |
P1 |
H5 |
103.703 |
|
H4 |
P1 |
H5 |
91.700 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.