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 PH3 (Phosphine) 1A1 C3V

1910171554
InChI=1S/H3P/h1H3 INChIKey=XYFCBTPGUUZFHI-UHFFFAOYSA-N

wB97X-D/aug-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 0.1273   0.0000 0.0000 0.1273
H2 0.0000 1.1941 -0.6367   -0.3974 1.1260 -0.6367
H3 1.0341 -0.5970 -0.6367   1.1739 -0.2188 -0.6367
H4 -1.0341 -0.5970 -0.6367   -0.7764 -0.9072 -0.6367
Atom - Atom Distances (Å)
  P1 H2 H3 H4
P1 1.4176 1.4176 1.4176
H2 1.4176 2.0682 2.0682
H3 1.4176 2.0682 2.0682
H4 1.4176 2.0682 2.0682
Maximum atom distance is 2.0682Å between atoms H2 and H3.
picture of Phosphine
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
H2 P1 H3 93.687 H2 P1 H4 93.687
H3 P1 H4 93.687

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