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 H3PO (Phosphine oxide) 1A1 C3V

1910171554
InChI=1S/H3OP/c1-2/h2H3 INChIKey=MPQXHAGKBWFSNV-UHFFFAOYSA-N

PBEPBE/cc-pVTZ


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
P1 0.0000 0.0000 0.3851   0.3851 0.0000 0.0000
O2 0.0000 0.0000 -1.1143   -1.1143 0.0000 0.0000
H3 0.0000 1.2722 1.0459   1.0459 -0.2495 1.2475
H4 -1.1017 -0.6361 1.0459   1.0459 -0.9556 -0.8398
H5 1.1017 -0.6361 1.0459   1.0459 1.2051 -0.4077
Atom - Atom Distances (Å)
  P1 O2 H3 H4 H5
P1 1.4994 1.4336 1.4336 1.4336
O2 1.4994 2.5070 2.5070 2.5070
H3 1.4336 2.5070 2.2035 2.2035
H4 1.4336 2.5070 2.2035 2.2035
H5 1.4336 2.5070 2.2035 2.2035
Maximum atom distance is 2.5070Å between atoms O2 and H3.
picture of Phosphine oxide
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O2 P1 H3 117.449 O2 P1 H4 117.449
O2 P1 H5 117.449 H3 P1 H4 100.443
H3 P1 H5 100.443 H4 P1 H5 100.444

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