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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
CCSD(T)/cc-pVDZ
Point group is C3
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| P1 |
0.0000 |
0.0000 |
0.1262 |
|
-0.1262 |
-0.0016 |
-0.0000 |
| O2 |
0.0000 |
0.0000 |
1.6199 |
|
-1.6198 |
-0.0201 |
-0.0000 |
| O3 |
0.0000 |
1.4557 |
-0.6095 |
|
0.5914 |
1.4631 |
0.0000 |
| O4 |
1.2607 |
-0.7278 |
-0.6095 |
|
0.6184 |
-0.7202 |
1.2607 |
| O5 |
-1.2607 |
-0.7278 |
-0.6095 |
|
0.6184 |
-0.7202 |
-1.2607 |
| H6 |
0.5366 |
2.0623 |
-0.0753 |
|
0.0497 |
2.0631 |
0.5366 |
| H7 |
1.5177 |
-1.4958 |
-0.0753 |
|
0.0938 |
-1.4948 |
1.5177 |
| H8 |
-2.0543 |
-0.5665 |
-0.0753 |
|
0.0823 |
-0.5655 |
-2.0543 |
Atom - Atom Distances (Å)
| |
P1 |
O2 |
O3 |
O4 |
O5 |
H6 |
H7 |
H8 |
| P1 |
| 1.4937 |
1.6310 |
1.6310 |
1.6310 |
2.1404 |
2.1404 |
2.1404 |
| O2 |
1.4937 |
| 2.6625 |
2.6625 |
2.6625 |
2.7230 |
2.7230 |
2.7230 |
| O3 |
1.6310 |
2.6625 |
| 2.5213 |
2.5213 |
0.9702 |
3.3616 |
2.9316 |
| O4 |
1.6310 |
2.6625 |
2.5213 |
| 2.5213 |
2.9316 |
0.9702 |
3.3616 |
| O5 |
1.6310 |
2.6625 |
2.5213 |
2.5213 |
| 3.3616 |
2.9316 |
0.9702 |
| H6 |
2.1404 |
2.7230 |
0.9702 |
2.9316 |
3.3616 |
| 3.6909 |
3.6909 |
| H7 |
2.1404 |
2.7230 |
3.3616 |
0.9702 |
2.9316 |
3.6909 |
| 3.6909 |
| H8 |
2.1404 |
2.7230 |
2.9316 |
3.3616 |
0.9702 |
3.6909 |
3.6909 |
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Maximum atom distance is 3.6909Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
P1 |
O3 |
116.812 |
|
O2 |
P1 |
O4 |
116.812 |
|
O2 |
P1 |
O5 |
116.812 |
|
O3 |
P1 |
O4 |
101.233 |
|
O3 |
P1 |
O5 |
101.233 |
|
O4 |
P1 |
O5 |
101.233 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
P1 |
O3 |
H6 |
108.039 |
|
P1 |
O4 |
H7 |
108.039 |
|
P1 |
O5 |
H8 |
108.039 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.