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

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


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
P1 -0.0381 -0.6724 0.0000   0.0000 -0.6693 -0.0755
H2 1.3753 -0.9290 0.0000   0.0000 -1.0042 1.3214
C3 -0.0381 0.5338 1.4436   1.4436 0.5351 -0.0083
C4 -0.0381 0.5338 -1.4436   -1.4436 0.5351 -0.0083
H5 -1.0404 0.9798 1.5345   1.5345 1.0362 -0.9841
H6 -1.0404 0.9798 -1.5345   -1.5345 1.0362 -0.9841
H7 0.1663 -0.0172 2.3738   2.3738 -0.0265 0.1651
H8 0.1663 -0.0172 -2.3738   -2.3738 -0.0265 0.1651
H9 0.7008 1.3422 1.3369   1.3369 1.3010 0.7745
H10 0.7008 1.3422 -1.3369   -1.3369 1.3010 0.7745
Atom - Atom Distances (Å)
  P1 H2 C3 C4 H5 H6 H7 H8 H9 H10
P1 1.4365 1.8812 1.8812 2.4676 2.4676 2.4710 2.4710 2.5282 2.5282
H2 1.4365 2.4943 2.4943 3.4400 3.4400 2.8156 2.8156 2.7204 2.7204
C3 1.8812 2.4943 2.8871 1.1008 3.1737 1.1003 3.8623 1.1003 2.9883
C4 1.8812 2.4943 2.8871 3.1737 1.1008 3.8623 1.1003 2.9883 1.1003
H5 2.4676 3.4400 1.1008 3.1737 3.0691 1.7760 4.2101 1.7894 3.3775
H6 2.4676 3.4400 3.1737 1.1008 3.0691 4.2101 1.7760 3.3775 1.7894
H7 2.4710 2.8156 1.1003 3.8623 1.7760 4.2101 4.7475 1.7913 3.9878
H8 2.4710 2.8156 3.8623 1.1003 4.2101 1.7760 4.7475 3.9878 1.7913
H9 2.5282 2.7204 1.1003 2.9883 1.7894 3.3775 1.7913 3.9878 2.6737
H10 2.5282 2.7204 2.9883 1.1003 3.3775 1.7894 3.9878 1.7913 2.6737
Maximum atom distance is 4.7475Å 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 100.234
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
P1 C3 H5 108.856 P1 C3 H7 109.122
P1 C3 H9 113.369 P1 C4 H6 108.856
P1 C4 H8 109.122 P1 C4 H10 113.369
H2 P1 C3 96.577 H2 P1 C4 96.577
H5 C3 H7 107.586 H5 C3 H9 108.774
H6 C4 H8 107.586 H6 C4 H10 108.774
H7 C3 H9 108.975 H8 C4 H10 108.975

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