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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
CID/3-21G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| P1 |
-0.1054 |
-0.5642 |
0.0000 |
|
-0.5632 |
-0.1108 |
0.0000 |
| O2 |
-0.1054 |
1.0861 |
0.0000 |
|
1.0871 |
-0.0949 |
0.0000 |
| H3 |
0.7653 |
1.5437 |
0.0000 |
|
1.5362 |
0.7802 |
0.0000 |
| H4 |
0.8291 |
-0.8848 |
1.0229 |
|
-0.8928 |
0.8205 |
1.0229 |
| H5 |
0.8291 |
-0.8848 |
-1.0229 |
|
-0.8928 |
0.8205 |
-1.0229 |
Atom - Atom Distances (Å)
| |
P1 |
O2 |
H3 |
H4 |
H5 |
| P1 |
| 1.6504 |
2.2806 |
1.4221 |
1.4221 |
| O2 |
1.6504 |
|
0.9836 |
2.4092 |
2.4092 |
| H3 |
2.2806 |
0.9836 |
| 2.6359 |
2.6359 |
| H4 |
1.4221 |
2.4092 |
2.6359 |
| 2.0458 |
| H5 |
1.4221 |
2.4092 |
2.6359 |
2.0458 |
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Maximum atom distance is 2.6359Å
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 |
117.720 |
|
O2 |
P1 |
H4 |
103.028 |
|
O2 |
P1 |
H5 |
103.028 |
|
H4 |
P1 |
H5 |
91.991 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.