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

MP2=FULL/3-21G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
P1 -0.0382 -0.6699 0.0000   -0.0351 -0.6690 -0.0382
H2 1.3509 -0.9338 0.0000   -0.0489 -0.9325 1.3509
C3 -0.0382 0.5306 1.4210   1.4469 0.4555 -0.0382
C4 -0.0382 0.5306 -1.4210   -1.3913 0.6043 -0.0382
H5 -1.0313 0.9864 1.5042   1.5538 0.9063 -1.0313
H6 -1.0313 0.9864 -1.5042   -1.4505 1.0638 -1.0313
H7 0.1668 -0.0052 2.3545   2.3510 -0.1285 0.1668
H8 0.1668 -0.0052 -2.3545   -2.3516 0.1181 0.1668
H9 0.7048 1.3262 1.2976   1.3653 1.2564 0.7048
H10 0.7048 1.3262 -1.2976   -1.2264 1.3923 0.7048
Atom - Atom Distances (Å)
  P1 H2 C3 C4 H5 H6 H7 H8 H9 H10
P1 1.4140 1.8603 1.8603 2.4479 2.4479 2.4551 2.4551 2.4940 2.4940
H2 1.4140 2.4685 2.4685 3.4095 3.4095 2.7943 2.7943 2.6849 2.6849
C3 1.8603 2.4685 2.8421 1.0958 3.1227 1.0957 3.8189 1.0956 2.9285
C4 1.8603 2.4685 2.8421 3.1227 1.0958 3.8189 1.0957 2.9285 1.0956
H5 2.4479 3.4095 1.0958 3.1227 3.0085 1.7725 4.1604 1.7811 3.3136
H6 2.4479 3.4095 3.1227 1.0958 3.0085 4.1604 1.7725 3.3136 1.7811
H7 2.4551 2.7943 1.0957 3.8189 1.7725 4.1604 4.7091 1.7830 3.9243
H8 2.4551 2.7943 3.8189 1.0957 4.1604 1.7725 4.7091 3.9243 1.7830
H9 2.4940 2.6849 1.0956 2.9285 1.7811 3.3136 1.7830 3.9243 2.5952
H10 2.4940 2.6849 2.9285 1.0956 3.3136 1.7811 3.9243 1.7830 2.5952
Maximum atom distance is 4.7091Å 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 99.615
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
P1 C3 H5 109.052 P1 C3 H7 109.585
P1 C3 H9 112.493 P1 C4 H6 109.052
P1 C4 H8 109.585 P1 C4 H10 112.493
H2 P1 C3 96.918 H2 P1 C4 96.918
H5 C3 H7 107.955 H5 C3 H9 108.733
H6 C4 H8 107.955 H6 C4 H10 108.733
H7 C3 H9 108.917 H8 C4 H10 108.917

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