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/SDD


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
P1 -0.0395 -0.6847 0.0000   -0.0345 -0.6838 -0.0395
H2 1.3843 -0.9464 0.0000   -0.0477 -0.9452 1.3843
C3 -0.0395 0.5451 1.4577   1.4833 0.4709 -0.0395
C4 -0.0395 0.5451 -1.4577   -1.4283 0.6179 -0.0395
H5 -1.0382 0.9846 1.5535   1.6012 0.9050 -1.0382
H6 -1.0382 0.9846 -1.5535   -1.5019 1.0617 -1.0382
H7 0.1852 0.0045 2.3838   2.3810 -0.1156 0.1852
H8 0.1852 0.0045 -2.3838   -2.3805 0.1247 0.1852
H9 0.6935 1.3489 1.3259   1.3923 1.2804 0.6935
H10 0.6935 1.3489 -1.3259   -1.2563 1.4141 0.6935
Atom - Atom Distances (Å)
  P1 H2 C3 C4 H5 H6 H7 H8 H9 H10
P1 1.4476 1.9071 1.9071 2.4895 2.4895 2.4916 2.4916 2.5360 2.5360
H2 1.4476 2.5252 2.5252 3.4657 3.4657 2.8328 2.8328 2.7393 2.7393
C3 1.9071 2.5252 2.9154 1.0954 3.2028 1.0956 3.8858 1.0958 2.9886
C4 1.9071 2.5252 2.9154 3.2028 1.0954 3.8858 1.0956 2.9886 1.0958
H5 2.4895 3.4657 1.0954 3.2028 3.1070 1.7739 4.2379 1.7842 3.3798
H6 2.4895 3.4657 3.2028 1.0954 3.1070 4.2379 1.7739 3.3798 1.7842
H7 2.4916 2.8328 1.0956 3.8858 1.7739 4.2379 4.7676 1.7846 3.9784
H8 2.4916 2.8328 3.8858 1.0956 4.2379 1.7739 4.7676 3.9784 1.7846
H9 2.5360 2.7393 1.0958 2.9886 1.7842 3.3798 1.7846 3.9784 2.6519
H10 2.5360 2.7393 2.9886 1.0958 3.3798 1.7842 3.9784 1.7846 2.6519
Maximum atom distance is 4.7676Å 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 99.694
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
P1 C3 H5 109.002 P1 C3 H7 109.144
P1 C3 H9 112.405 P1 C4 H6 109.002
P1 C4 H8 109.144 P1 C4 H10 112.405
H2 P1 C3 96.694 H2 P1 C4 96.694
H5 C3 H7 108.120 H5 C3 H9 109.029
H6 C4 H8 108.120 H6 C4 H10 109.029
H7 C3 H9 109.048 H8 C4 H10 109.048

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