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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
MP2/CEP-121G*
Point group is C3v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
P1 |
0.0000 |
0.0000 |
0.3921 |
|
0.3921 |
0.0000 |
0.0000 |
O2 |
0.0000 |
0.0000 |
-1.1271 |
|
-1.1271 |
-0.0000 |
0.0000 |
H3 |
0.0000 |
1.2729 |
1.0451 |
|
1.0451 |
-1.2729 |
0.0000 |
H4 |
-1.1023 |
-0.6364 |
1.0451 |
|
1.0451 |
0.6364 |
1.1023 |
H5 |
1.1023 |
-0.6364 |
1.0451 |
|
1.0451 |
0.6364 |
-1.1023 |
Atom - Atom Distances (Å)
|
P1 |
O2 |
H3 |
H4 |
H5 |
P1 |
| 1.5191 |
1.4306 |
1.4306 |
1.4306 |
O2 |
1.5191 |
| 2.5176 |
2.5176 |
2.5176 |
H3 |
1.4306 |
2.5176 |
| 2.2047 |
2.2047 |
H4 |
1.4306 |
2.5176 |
2.2047 |
| 2.2047 |
H5 |
1.4306 |
2.5176 |
2.2047 |
2.2047 |
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Maximum atom distance is 2.5176Å
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 |
117.159 |
|
O2 |
P1 |
H4 |
117.159 |
O2 |
P1 |
H5 |
117.159 |
|
H3 |
P1 |
H4 |
100.805 |
H3 |
P1 |
H5 |
100.805 |
|
H4 |
P1 |
H5 |
100.805 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.