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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)/cc-pVDZ


Point group is C3
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
P1 0.0000 0.0000 0.1262   -0.1262 -0.0016 -0.0000
O2 0.0000 0.0000 1.6199   -1.6198 -0.0201 -0.0000
O3 0.0000 1.4557 -0.6095   0.5914 1.4631 0.0000
O4 1.2607 -0.7278 -0.6095   0.6184 -0.7202 1.2607
O5 -1.2607 -0.7278 -0.6095   0.6184 -0.7202 -1.2607
H6 0.5366 2.0623 -0.0753   0.0497 2.0631 0.5366
H7 1.5177 -1.4958 -0.0753   0.0938 -1.4948 1.5177
H8 -2.0543 -0.5665 -0.0753   0.0823 -0.5655 -2.0543
Atom - Atom Distances (Å)
  P1 O2 O3 O4 O5 H6 H7 H8
P1 1.4937 1.6310 1.6310 1.6310 2.1404 2.1404 2.1404
O2 1.4937 2.6625 2.6625 2.6625 2.7230 2.7230 2.7230
O3 1.6310 2.6625 2.5213 2.5213 0.9702 3.3616 2.9316
O4 1.6310 2.6625 2.5213 2.5213 2.9316 0.9702 3.3616
O5 1.6310 2.6625 2.5213 2.5213 3.3616 2.9316 0.9702
H6 2.1404 2.7230 0.9702 2.9316 3.3616 3.6909 3.6909
H7 2.1404 2.7230 3.3616 0.9702 2.9316 3.6909 3.6909
H8 2.1404 2.7230 2.9316 3.3616 0.9702 3.6909 3.6909
Maximum atom distance is 3.6909Å between atoms H6 and H7.
picture of Phosphoric Acid
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O2 P1 O3 116.812 O2 P1 O4 116.812
O2 P1 O5 116.812 O3 P1 O4 101.233
O3 P1 O5 101.233 O4 P1 O5 101.233
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
P1 O3 H6 108.039 P1 O4 H7 108.039
P1 O5 H8 108.039

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.