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

B1B95/cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
P1 -0.0377 -0.6614 0.0000   0.0000 -0.6582 -0.0752
H2 1.3567 -0.9255 0.0000   0.0000 -1.0009 1.3021
C3 -0.0377 0.5250 1.4149   1.4149 0.5263 -0.0079
C4 -0.0377 0.5250 -1.4149   -1.4149 0.5263 -0.0079
H5 -1.0255 0.9736 1.4979   1.4979 1.0301 -0.9687
H6 -1.0255 0.9736 -1.4979   -1.4979 1.0301 -0.9687
H7 0.1568 -0.0165 2.3378   2.3378 -0.0253 0.1556
H8 0.1568 -0.0165 -2.3378   -2.3378 -0.0253 0.1556
H9 0.6999 1.3166 1.3052   1.3052 1.2748 0.7733
H10 0.6999 1.3166 -1.3052   -1.3052 1.2748 0.7733
Atom - Atom Distances (Å)
  P1 H2 C3 C4 H5 H6 H7 H8 H9 H10
P1 1.4193 1.8465 1.8465 2.4275 2.4275 2.4329 2.4329 2.4820 2.4820
H2 1.4193 2.4598 2.4598 3.3949 3.3949 2.7806 2.7806 2.6762 2.6762
C3 1.8465 2.4598 2.8298 1.0880 3.1082 1.0875 3.7965 1.0876 2.9274
C4 1.8465 2.4598 2.8298 3.1082 1.0880 3.7965 1.0875 2.9274 1.0876
H5 2.4275 3.3949 1.0880 3.1082 2.9957 1.7560 4.1340 1.7696 3.3093
H6 2.4275 3.3949 3.1082 1.0880 2.9957 4.1340 1.7560 3.3093 1.7696
H7 2.4329 2.7806 1.0875 3.7965 1.7560 4.1340 4.6756 1.7715 3.9170
H8 2.4329 2.7806 3.7965 1.0875 4.1340 1.7560 4.6756 3.9170 1.7715
H9 2.4820 2.6762 1.0876 2.9274 1.7696 3.3093 1.7715 3.9170 2.6104
H10 2.4820 2.6762 2.9274 1.0876 3.3093 1.7696 3.9170 1.7715 2.6104
Maximum atom distance is 4.6756Å 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 100.041
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
P1 C3 H5 108.865 P1 C3 H7 109.290
P1 C3 H9 112.977 P1 C4 H6 108.865
P1 C4 H8 109.290 P1 C4 H10 112.977
H2 P1 C3 96.867 H2 P1 C4 96.867
H5 C3 H7 107.638 H5 C3 H9 108.861
H6 C4 H8 107.638 H6 C4 H10 108.861
H7 C3 H9 109.070 H8 C4 H10 109.070

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