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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 H3PO4 (Phosphoric Acid)
1A C3
1910171554
InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4) INChIKey=NBIIXXVUZAFLBC-UHFFFAOYSA-N
PM3
Point group is C3
Atom |
Internal |
x (Å) |
y (Å) |
z (Å) |
P1 |
0.0000 |
0.0000 |
0.2168 |
O2 |
0.0000 |
0.0000 |
1.6594 |
O3 |
0.0000 |
1.4870 |
-0.5569 |
O4 |
1.2878 |
-0.7435 |
-0.5569 |
O5 |
-1.2878 |
-0.7435 |
-0.5569 |
H6 |
0.7660 |
1.7218 |
-1.0545 |
H7 |
1.1082 |
-1.5243 |
-1.0545 |
H8 |
-1.8741 |
-0.1976 |
-1.0545 |
Atom - Atom Distances (Å)
|
P1 |
O2 |
O3 |
O4 |
O5 |
H6 |
H7 |
H8 |
P1 |
| 1.4426 |
1.6763 |
1.6763 |
1.6763 |
2.2732 |
2.2732 |
2.2732 |
O2 |
1.4426 |
| 2.6689 |
2.6689 |
2.6689 |
3.3040 |
3.3040 |
3.3040 |
O3 |
1.6763 |
2.6689 |
| 2.5756 |
2.5756 |
0.9431 |
3.2471 |
2.5686 |
O4 |
1.6763 |
2.6689 |
2.5756 |
| 2.5756 |
2.5686 |
0.9431 |
3.2471 |
O5 |
1.6763 |
2.6689 |
2.5756 |
2.5756 |
| 3.2471 |
2.5686 |
0.9431 |
H6 |
2.2732 |
3.3040 |
0.9431 |
2.5686 |
3.2471 |
| 3.2641 |
3.2641 |
H7 |
2.2732 |
3.3040 |
3.2471 |
0.9431 |
2.5686 |
3.2641 |
| 3.2641 |
H8 |
2.2732 |
3.3040 |
2.5686 |
3.2471 |
0.9431 |
3.2641 |
3.2641 |
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Maximum atom distance is 3.3040Å
between atoms O2 and H7.
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 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.