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 CH3PHCH3 (dimethylphosphine) 1A' CS

1910171554
InChI=1S/C2H7P/c1-3-2/h3H,1-2H3 INChIKey=YOTZYFSGUCFUKA-UHFFFAOYSA-N

B3LYP/LANL2DZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
P1 -0.0396 -0.6883 0.0000   0.0000 -0.6851 -0.0770
H2 1.3887 -0.9441 0.0000   0.0000 -1.0182 1.3353
C3 -0.0396 0.5477 1.4612   1.4612 0.5491 -0.0098
C4 -0.0396 0.5477 -1.4612   -1.4612 0.5491 -0.0098
H5 -1.0383 0.9879 1.5562   1.5562 1.0430 -0.9830
H6 -1.0383 0.9879 -1.5562   -1.5562 1.0430 -0.9830
H7 0.1853 0.0089 2.3885   2.3885 -0.0012 0.1855
H8 0.1853 0.0089 -2.3885   -2.3885 -0.0012 0.1855
H9 0.6936 1.3511 1.3277   1.3277 1.3113 0.7661
H10 0.6936 1.3511 -1.3277   -1.3277 1.3113 0.7661
Atom - Atom Distances (Å)
  P1 H2 C3 C4 H5 H6 H7 H8 H9 H10
P1 1.4511 1.9139 1.9139 2.4958 2.4958 2.4983 2.4983 2.5416 2.5416
H2 1.4511 2.5300 2.5300 3.4706 3.4706 2.8392 2.8392 2.7411 2.7411
C3 1.9139 2.5300 2.9224 1.0955 3.2087 1.0958 3.8937 1.0958 2.9935
C4 1.9139 2.5300 2.9224 3.2087 1.0955 3.8937 1.0958 2.9935 1.0958
H5 2.4958 3.4706 1.0955 3.2087 3.1123 1.7744 4.2445 1.7843 3.3835
H6 2.4958 3.4706 3.2087 1.0955 3.1123 4.2445 1.7744 3.3835 1.7843
H7 2.4983 2.8392 1.0958 3.8937 1.7744 4.2445 4.7770 1.7847 3.9837
H8 2.4983 2.8392 3.8937 1.0958 4.2445 1.7744 4.7770 3.9837 1.7847
H9 2.5416 2.7411 1.0958 2.9935 1.7843 3.3835 1.7847 3.9837 2.6554
H10 2.5416 2.7411 2.9935 1.0958 3.3835 1.7843 3.9837 1.7847 2.6554
Maximum atom distance is 4.7770Å between atoms H7 and H8.
picture of dimethylphosphine
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C3 P1 C4 99.545
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
P1 C3 H5 109.006 P1 C3 H7 109.177
P1 C3 H9 112.360 P1 C4 H6 109.006
P1 C4 H8 109.177 P1 C4 H10 112.360
H2 P1 C3 96.537 H2 P1 C4 96.537
H5 C3 H7 108.142 H5 C3 H9 109.024
H6 C4 H8 108.142 H6 C4 H10 109.024
H7 C3 H9 109.041 H8 C4 H10 109.041

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