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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
HF/6-311G**
Point group is C3
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| P1 |
0.0000 |
0.0000 |
0.1053 |
|
0.0000 |
0.0000 |
0.1053 |
| O2 |
0.0000 |
0.0000 |
1.5499 |
|
0.0000 |
0.0000 |
1.5499 |
| O3 |
0.0000 |
1.4179 |
-0.5693 |
|
1.3996 |
-0.2271 |
-0.5693 |
| O4 |
1.2279 |
-0.7089 |
-0.5693 |
|
-0.5031 |
1.3256 |
-0.5693 |
| O5 |
-1.2279 |
-0.7089 |
-0.5693 |
|
-0.8965 |
-1.0985 |
-0.5693 |
| H6 |
0.4962 |
2.0722 |
-0.1051 |
|
2.1249 |
0.1579 |
-0.1051 |
| H7 |
1.5465 |
-1.4658 |
-0.1051 |
|
-1.1992 |
1.7613 |
-0.1051 |
| H8 |
-2.0427 |
-0.6064 |
-0.1051 |
|
-0.9258 |
-1.9192 |
-0.1051 |
Atom - Atom Distances (Å)
| |
P1 |
O2 |
O3 |
O4 |
O5 |
H6 |
H7 |
H8 |
| P1 |
| 1.4445 |
1.5702 |
1.5702 |
1.5702 |
2.1412 |
2.1412 |
2.1412 |
| O2 |
1.4445 |
| 2.5498 |
2.5498 |
2.5498 |
2.6980 |
2.6980 |
2.6980 |
| O3 |
1.5702 |
2.5498 |
| 2.4558 |
2.4558 |
0.9434 |
3.3050 |
2.9130 |
| O4 |
1.5702 |
2.5498 |
2.4558 |
| 2.4558 |
2.9130 |
0.9434 |
3.3050 |
| O5 |
1.5702 |
2.5498 |
2.4558 |
2.4558 |
| 3.3050 |
2.9130 |
0.9434 |
| H6 |
2.1412 |
2.6980 |
0.9434 |
2.9130 |
3.3050 |
| 3.6907 |
3.6907 |
| H7 |
2.1412 |
2.6980 |
3.3050 |
0.9434 |
2.9130 |
3.6907 |
| 3.6907 |
| H8 |
2.1412 |
2.6980 |
2.9130 |
3.3050 |
0.9434 |
3.6907 |
3.6907 |
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Maximum atom distance is 3.6907Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
P1 |
O3 |
115.446 |
|
O2 |
P1 |
O4 |
115.446 |
|
O2 |
P1 |
O5 |
115.446 |
|
O3 |
P1 |
O4 |
102.890 |
|
O3 |
P1 |
O5 |
102.890 |
|
O4 |
P1 |
O5 |
102.890 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
P1 |
O3 |
H6 |
114.511 |
|
P1 |
O4 |
H7 |
114.511 |
|
P1 |
O5 |
H8 |
114.511 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.