|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
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
mPW1PW91/6-31G**
Point group is C3
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| P1 |
0.0000 |
0.0000 |
0.1149 |
|
0.1149 |
0.0000 |
0.0000 |
| O2 |
0.0000 |
0.0000 |
1.5887 |
|
1.5887 |
0.0000 |
0.0000 |
| O3 |
0.0000 |
1.4363 |
-0.5919 |
|
-0.5919 |
1.1950 |
0.7967 |
| O4 |
1.2438 |
-0.7181 |
-0.5919 |
|
-0.5919 |
-1.2875 |
0.6366 |
| O5 |
-1.2438 |
-0.7181 |
-0.5919 |
|
-0.5919 |
0.0924 |
-1.4333 |
| H6 |
0.5125 |
2.0687 |
-0.0760 |
|
-0.0760 |
1.4370 |
1.5739 |
| H7 |
1.5353 |
-1.4782 |
-0.0760 |
|
-0.0760 |
-2.0816 |
0.4575 |
| H8 |
-2.0478 |
-0.5905 |
-0.0760 |
|
-0.0760 |
0.6446 |
-2.0315 |
Atom - Atom Distances (Å)
| |
P1 |
O2 |
O3 |
O4 |
O5 |
H6 |
H7 |
H8 |
| P1 |
| 1.4738 |
1.6007 |
1.6007 |
1.6007 |
2.1398 |
2.1398 |
2.1398 |
| O2 |
1.4738 |
| 2.6110 |
2.6110 |
2.6110 |
2.7043 |
2.7043 |
2.7043 |
| O3 |
1.6007 |
2.6110 |
| 2.4877 |
2.4877 |
0.9637 |
3.3343 |
2.9270 |
| O4 |
1.6007 |
2.6110 |
2.4877 |
| 2.4877 |
2.9270 |
0.9637 |
3.3343 |
| O5 |
1.6007 |
2.6110 |
2.4877 |
2.4877 |
| 3.3343 |
2.9270 |
0.9637 |
| H6 |
2.1398 |
2.7043 |
0.9637 |
2.9270 |
3.3343 |
| 3.6915 |
3.6915 |
| H7 |
2.1398 |
2.7043 |
3.3343 |
0.9637 |
2.9270 |
3.6915 |
| 3.6915 |
| H8 |
2.1398 |
2.7043 |
2.9270 |
3.3343 |
0.9637 |
3.6915 |
3.6915 |
|
Maximum atom distance is 3.6915Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
P1 |
O3 |
116.201 |
|
O2 |
P1 |
O4 |
116.201 |
|
O2 |
P1 |
O5 |
116.201 |
|
O3 |
P1 |
O4 |
101.981 |
|
O3 |
P1 |
O5 |
101.981 |
|
O4 |
P1 |
O5 |
101.981 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
P1 |
O3 |
H6 |
110.641 |
|
P1 |
O4 |
H7 |
110.641 |
|
P1 |
O5 |
H8 |
110.641 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.