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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)=FULL/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 |
0.1189 |
|
0.1189 |
0.0000 |
0.0000 |
| O2 |
0.0000 |
0.0000 |
1.5980 |
|
1.5980 |
0.0000 |
0.0000 |
| O3 |
0.0000 |
1.4412 |
-0.5951 |
|
-0.5951 |
1.3381 |
0.5352 |
| O4 |
1.2481 |
-0.7206 |
-0.5951 |
|
-0.5951 |
-1.1326 |
0.8912 |
| O5 |
-1.2481 |
-0.7206 |
-0.5951 |
|
-0.5951 |
-0.2055 |
-1.4264 |
| H6 |
0.5501 |
2.0719 |
-0.0947 |
|
-0.0947 |
1.7194 |
1.2802 |
| H7 |
1.5193 |
-1.5123 |
-0.0947 |
|
-0.0947 |
-1.9684 |
0.8489 |
| H8 |
-2.0693 |
-0.5596 |
-0.0947 |
|
-0.0947 |
0.2490 |
-2.1291 |
Atom - Atom Distances (Å)
| |
P1 |
O2 |
O3 |
O4 |
O5 |
H6 |
H7 |
H8 |
| P1 |
| 1.4791 |
1.6083 |
1.6083 |
1.6083 |
2.1543 |
2.1543 |
2.1543 |
| O2 |
1.4791 |
| 2.6243 |
2.6243 |
2.6243 |
2.7314 |
2.7314 |
2.7314 |
| O3 |
1.6083 |
2.6243 |
| 2.4962 |
2.4962 |
0.9751 |
3.3588 |
2.9215 |
| O4 |
1.6083 |
2.6243 |
2.4962 |
| 2.4962 |
2.9215 |
0.9751 |
3.3588 |
| O5 |
1.6083 |
2.6243 |
2.4962 |
2.4962 |
| 3.3588 |
2.9215 |
0.9751 |
| H6 |
2.1543 |
2.7314 |
0.9751 |
2.9215 |
3.3588 |
| 3.7129 |
3.7129 |
| H7 |
2.1543 |
2.7314 |
3.3588 |
0.9751 |
2.9215 |
3.7129 |
| 3.7129 |
| H8 |
2.1543 |
2.7314 |
2.9215 |
3.3588 |
0.9751 |
3.7129 |
3.7129 |
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Maximum atom distance is 3.7129Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
P1 |
O3 |
116.355 |
|
O2 |
P1 |
O4 |
116.355 |
|
O2 |
P1 |
O5 |
116.355 |
|
O3 |
P1 |
O4 |
101.794 |
|
O3 |
P1 |
O5 |
101.794 |
|
O4 |
P1 |
O5 |
101.794 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
P1 |
O3 |
H6 |
110.594 |
|
P1 |
O4 |
H7 |
110.594 |
|
P1 |
O5 |
H8 |
110.594 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.