return to home page 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

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
Maximum atom distance is 3.7129Å between atoms H7 and H8.
picture of Phosphoric Acid
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

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