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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
M06-2X/3-21G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| P1 |
0.0005 |
-0.0009 |
0.1195 |
|
0.0019 |
0.1195 |
0.0005 |
| O2 |
0.0060 |
-0.0098 |
1.5893 |
|
0.0275 |
1.5891 |
0.0060 |
| O3 |
1.3670 |
-0.3879 |
-0.5859 |
|
-0.4015 |
-0.5767 |
1.3670 |
| O4 |
-1.0258 |
-0.9868 |
-0.5804 |
|
-1.0001 |
-0.5571 |
-1.0258 |
| O5 |
-0.3484 |
1.3850 |
-0.5692 |
|
1.3713 |
-0.6015 |
-0.3484 |
| H6 |
1.8635 |
-1.1583 |
-0.2183 |
|
-1.1631 |
-0.1912 |
1.8635 |
| H7 |
-1.9396 |
-1.0269 |
-0.2078 |
|
-1.0315 |
-0.1837 |
-1.9396 |
| H8 |
0.0781 |
2.1944 |
-0.1971 |
|
2.1892 |
-0.2485 |
0.0781 |
Atom - Atom Distances (Å)
| |
P1 |
O2 |
O3 |
O4 |
O5 |
H6 |
H7 |
H8 |
| P1 |
| 1.4698 |
1.5858 |
1.5859 |
1.5865 |
2.2191 |
2.2190 |
2.2194 |
| O2 |
1.4698 |
| 2.5936 |
2.5936 |
2.5943 |
2.8350 |
2.8372 |
2.8381 |
| O3 |
1.5858 |
2.5936 |
| 2.4667 |
2.4670 |
0.9875 |
3.3889 |
2.9121 |
| O4 |
1.5859 |
2.5936 |
2.4667 |
| 2.4667 |
2.9169 |
0.9876 |
3.3890 |
| O5 |
1.5865 |
2.5943 |
2.4670 |
2.4667 |
| 3.3888 |
2.9120 |
0.9876 |
| H6 |
2.2191 |
2.8350 |
0.9875 |
2.9169 |
3.3888 |
| 3.8053 |
3.7985 |
| H7 |
2.2190 |
2.8372 |
3.3889 |
0.9876 |
2.9120 |
3.8053 |
| 3.8010 |
| H8 |
2.2194 |
2.8381 |
2.9121 |
3.3890 |
0.9876 |
3.7985 |
3.8010 |
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Maximum atom distance is 3.8053Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
P1 |
O3 |
116.114 |
|
O2 |
P1 |
O4 |
116.101 |
|
O2 |
P1 |
O5 |
116.117 |
|
O3 |
P1 |
O4 |
102.104 |
|
O3 |
P1 |
O5 |
102.098 |
|
O4 |
P1 |
O5 |
102.071 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
P1 |
O3 |
H6 |
117.261 |
|
P1 |
O4 |
H7 |
117.231 |
|
P1 |
O5 |
H8 |
117.215 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.