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

PBEPBEultrafine/TZVP


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
P1 0.0000 0.0000 0.3896   0.3896 0.0000 0.0000
O2 0.0000 0.0000 -1.1260   -1.1260 0.0000 0.0000
H3 0.0000 1.2756 1.0543   1.0543 0.7076 1.0614
H4 -1.1047 -0.6378 1.0543   1.0543 -1.2730 0.0821
H5 1.1047 -0.6378 1.0543   1.0543 0.5654 -1.1435
Atom - Atom Distances (Å)
  P1 O2 H3 H4 H5
P1 1.5156 1.4384 1.4384 1.4384
O2 1.5156 2.5260 2.5260 2.5260
H3 1.4384 2.5260 2.2095 2.2095
H4 1.4384 2.5260 2.2095 2.2095
H5 1.4384 2.5260 2.2095 2.2095
Maximum atom distance is 2.5260Å between atoms O2 and H4.
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 117.522 O2 P1 H4 117.522
O2 P1 H5 117.522 H3 P1 H4 100.353
H3 P1 H5 100.353 H4 P1 H5 100.353

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