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 CH3PH2 (Methyl phosphine) 1A' CS

1910171554
InChI=1S/CH5P/c1-2/h2H2,1H3 INChIKey=SAWKFRBJGLMMES-UHFFFAOYSA-N

PBEPBE/6-31G(2df,p)


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0718 1.1934 0.0000   -0.0029 0.0717 1.1934
P2 0.0718 -0.6777 0.0000   -0.0029 0.0717 -0.6777
H3 -0.9332 1.6370 0.0000   0.0374 -0.9325 1.6370
H4 0.6199 1.5434 0.8879   0.8624 0.6550 1.5434
H5 0.6199 1.5434 -0.8879   -0.9121 0.5838 1.5434
H6 -0.9071 -0.8593 -1.0336   -0.9964 -0.9478 -0.8593
H7 -0.9071 -0.8593 1.0336   1.0692 -0.8650 -0.8593
Atom - Atom Distances (Å)
  C1 P2 H3 H4 H5 H6 H7
C1 1.8711 1.0986 1.1006 1.1006 2.4980 2.4980
P2 1.8711 2.5235 2.4540 2.4540 1.4352 1.4352
H3 1.0986 2.5235 1.7915 1.7915 2.7019 2.7019
H4 1.1006 2.4540 1.7915 1.7759 3.4347 2.8506
H5 1.1006 2.4540 1.7915 1.7759 2.8506 3.4347
H6 2.4980 1.4352 2.7019 3.4347 2.8506 2.0673
H7 2.4980 1.4352 2.7019 2.8506 3.4347 2.0673
Maximum atom distance is 3.4347Å between atoms H4 and H6.
picture of Methyl 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
C1 P2 H6 97.268 C1 P2 H7 97.268
P2 C1 H3 113.817 P2 C1 H4 108.546
P2 C1 H5 108.546 H3 C1 H4 109.094
H3 C1 H5 109.094 H4 C1 H5 107.560
H6 P2 H7 92.146

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