|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for H2POH (Phosphinous acid)
1A1' CS trans
1910171554
InChI=1S/H3OP/c1-2/h1H,2H2 INChIKey=RYIOLWQRQXDECZ-UHFFFAOYSA-N
QCISD/6-311G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| P1 |
-0.1063 |
-0.5682 |
0.0000 |
|
-0.5672 |
-0.1117 |
0.0000 |
| O2 |
-0.1063 |
1.0921 |
0.0000 |
|
1.0930 |
-0.0961 |
0.0000 |
| H3 |
0.7701 |
1.4776 |
0.0000 |
|
1.4703 |
0.7840 |
0.0000 |
| H4 |
0.8379 |
-0.8455 |
1.0256 |
|
-0.8534 |
0.8299 |
1.0256 |
| H5 |
0.8379 |
-0.8455 |
-1.0256 |
|
-0.8534 |
0.8299 |
-1.0256 |
Atom - Atom Distances (Å)
| |
P1 |
O2 |
H3 |
H4 |
H5 |
| P1 |
| 1.6603 |
2.2257 |
1.4214 |
1.4214 |
| O2 |
1.6603 |
|
0.9575 |
2.3870 |
2.3870 |
| H3 |
2.2257 |
0.9575 |
| 2.5404 |
2.5404 |
| H4 |
1.4214 |
2.3870 |
2.5404 |
| 2.0512 |
| H5 |
1.4214 |
2.3870 |
2.5404 |
2.0512 |
|
Maximum atom distance is 2.5404Å
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 |
113.744 |
|
O2 |
P1 |
H4 |
101.251 |
|
O2 |
P1 |
H5 |
101.251 |
|
H4 |
P1 |
H5 |
92.362 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.