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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 H3PO (Phosphine oxide)
1A1 C3V
1910171554
InChI=1S/H3OP/c1-2/h2H3 INChIKey=MPQXHAGKBWFSNV-UHFFFAOYSA-N
LSDA/6-31G*
Point group is C3v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| P1 |
0.0000 |
0.0000 |
0.3823 |
|
0.3823 |
0.0000 |
0.0000 |
| O2 |
0.0000 |
0.0000 |
-1.1125 |
|
-1.1125 |
0.0000 |
0.0000 |
| H3 |
0.0000 |
1.2674 |
1.0551 |
|
1.0551 |
0.9897 |
-0.7918 |
| H4 |
-1.0976 |
-0.6337 |
1.0551 |
|
1.0551 |
-1.1805 |
-0.4612 |
| H5 |
1.0976 |
-0.6337 |
1.0551 |
|
1.0551 |
0.1908 |
1.2530 |
Atom - Atom Distances (Å)
| |
P1 |
O2 |
H3 |
H4 |
H5 |
| P1 |
| 1.4948 |
1.4349 |
1.4349 |
1.4349 |
| O2 |
1.4948 |
| 2.5109 |
2.5109 |
2.5109 |
| H3 |
1.4349 |
2.5109 |
| 2.1952 |
2.1952 |
| H4 |
1.4349 |
2.5109 |
2.1952 |
| 2.1952 |
| H5 |
1.4349 |
2.5109 |
2.1952 |
2.1952 |
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Maximum atom distance is 2.5109Å
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 |
117.961 |
|
O2 |
P1 |
H4 |
117.961 |
|
O2 |
P1 |
H5 |
117.961 |
|
H3 |
P1 |
H4 |
99.802 |
|
H3 |
P1 |
H5 |
99.802 |
|
H4 |
P1 |
H5 |
99.802 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.