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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
QCISD/cc-pVTZ
Point group is C3
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| P1 |
0.0000 |
0.0000 |
0.1134 |
|
-0.1114 |
-0.0210 |
-0.0000 |
| O2 |
0.0000 |
0.0000 |
1.5795 |
|
-1.5522 |
-0.2920 |
-0.0000 |
| O3 |
0.0000 |
1.4267 |
-0.5879 |
|
0.3139 |
1.5108 |
0.0000 |
| O4 |
1.2356 |
-0.7134 |
-0.5879 |
|
0.7096 |
-0.5924 |
1.2356 |
| O5 |
-1.2356 |
-0.7134 |
-0.5879 |
|
0.7096 |
-0.5924 |
-1.2356 |
| H6 |
0.5078 |
2.0608 |
-0.0760 |
|
-0.3063 |
2.0393 |
0.5078 |
| H7 |
1.5308 |
-1.4701 |
-0.0760 |
|
0.3465 |
-1.4307 |
1.5308 |
| H8 |
-2.0386 |
-0.5906 |
-0.0760 |
|
0.1839 |
-0.5664 |
-2.0386 |
Atom - Atom Distances (Å)
| |
P1 |
O2 |
O3 |
O4 |
O5 |
H6 |
H7 |
H8 |
| P1 |
| 1.4661 |
1.5898 |
1.5898 |
1.5898 |
2.1308 |
2.1308 |
2.1308 |
| O2 |
1.4661 |
| 2.5948 |
2.5948 |
2.5948 |
2.6917 |
2.6917 |
2.6917 |
| O3 |
1.5898 |
2.5948 |
| 2.4712 |
2.4712 |
0.9601 |
3.3162 |
2.9133 |
| O4 |
1.5898 |
2.5948 |
2.4712 |
| 2.4712 |
2.9133 |
0.9601 |
3.3162 |
| O5 |
1.5898 |
2.5948 |
2.4712 |
2.4712 |
| 3.3162 |
2.9133 |
0.9601 |
| H6 |
2.1308 |
2.6917 |
0.9601 |
2.9133 |
3.3162 |
| 3.6761 |
3.6761 |
| H7 |
2.1308 |
2.6917 |
3.3162 |
0.9601 |
2.9133 |
3.6761 |
| 3.6761 |
| H8 |
2.1308 |
2.6917 |
2.9133 |
3.3162 |
0.9601 |
3.6761 |
3.6761 |
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Maximum atom distance is 3.6761Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
P1 |
O3 |
116.175 |
|
O2 |
P1 |
O4 |
116.175 |
|
O2 |
P1 |
O5 |
116.175 |
|
O3 |
P1 |
O4 |
102.013 |
|
O3 |
P1 |
O5 |
102.013 |
|
O4 |
P1 |
O5 |
102.013 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
P1 |
O3 |
H6 |
110.946 |
|
P1 |
O4 |
H7 |
110.946 |
|
P1 |
O5 |
H8 |
110.946 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.