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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 PO4--- (phosphate)
1A1 TD
1910171554
InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)/p-3 INChIKey=NBIIXXVUZAFLBC-UHFFFAOYSA-K
LSDA/6-311G**
Point group is Td
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| P1 |
0.0000 |
0.0000 |
0.0000 |
|
0.0000 |
0.0000 |
0.0000 |
| O2 |
0.9171 |
0.9171 |
0.9171 |
|
0.9171 |
0.9171 |
0.9171 |
| O3 |
-0.9171 |
-0.9171 |
0.9171 |
|
0.9171 |
-0.9171 |
-0.9171 |
| O4 |
-0.9171 |
0.9171 |
-0.9171 |
|
-0.9171 |
0.9171 |
-0.9171 |
| O5 |
0.9171 |
-0.9171 |
-0.9171 |
|
-0.9171 |
-0.9171 |
0.9171 |
Atom - Atom Distances (Å)
| |
P1 |
O2 |
O3 |
O4 |
O5 |
| P1 |
| 1.5885 |
1.5885 |
1.5885 |
1.5885 |
| O2 |
1.5885 |
| 2.5941 |
2.5941 |
2.5941 |
| O3 |
1.5885 |
2.5941 |
| 2.5941 |
2.5941 |
| O4 |
1.5885 |
2.5941 |
2.5941 |
| 2.5941 |
| O5 |
1.5885 |
2.5941 |
2.5941 |
2.5941 |
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Maximum atom distance is 2.5941Å
between atoms O2 and O3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
P1 |
O3 |
109.471 |
|
O2 |
P1 |
O4 |
109.471 |
|
O2 |
P1 |
O5 |
109.471 |
|
O3 |
P1 |
O4 |
109.471 |
|
O3 |
P1 |
O5 |
109.471 |
|
O4 |
P1 |
O5 |
109.471 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.