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

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
Maximum atom distance is 3.8053Å 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 116.114 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

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