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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 H3PO (Phosphine oxide)
1A1 C3V
1910171554
InChI=1S/H3OP/c1-2/h2H3 INChIKey=MPQXHAGKBWFSNV-UHFFFAOYSA-N
wB97X-D/cc-pVTZ
Point group is C3v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
P1 |
0.0000 |
0.0000 |
0.3804 |
|
0.0000 |
-0.3804 |
0.0000 |
O2 |
0.0000 |
0.0000 |
-1.0964 |
|
0.0000 |
1.0964 |
-0.0000 |
H3 |
0.0000 |
1.2621 |
1.0219 |
|
1.2621 |
-1.0219 |
0.0000 |
H4 |
-1.0930 |
-0.6310 |
1.0219 |
|
-0.6310 |
-1.0219 |
1.0930 |
H5 |
1.0930 |
-0.6310 |
1.0219 |
|
-0.6310 |
-1.0219 |
-1.0930 |
Atom - Atom Distances (Å)
|
P1 |
O2 |
H3 |
H4 |
H5 |
P1 |
| 1.4768 |
1.4158 |
1.4158 |
1.4158 |
O2 |
1.4768 |
| 2.4658 |
2.4658 |
2.4658 |
H3 |
1.4158 |
2.4658 |
| 2.1860 |
2.1860 |
H4 |
1.4158 |
2.4658 |
2.1860 |
| 2.1860 |
H5 |
1.4158 |
2.4658 |
2.1860 |
2.1860 |
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Maximum atom distance is 2.4658Å
between atoms O2 and H3.
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 |
O2 |
P1 |
H3 |
116.945 |
|
O2 |
P1 |
H4 |
116.945 |
O2 |
P1 |
H5 |
116.945 |
|
H3 |
P1 |
H4 |
101.069 |
H3 |
P1 |
H5 |
101.069 |
|
H4 |
P1 |
H5 |
101.069 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.