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 CH2CHCH3 (Propene) 1A' CS

1910171554
InChI=1S/C3H6/c1-3-2/h3H,1H2,2H3 INChIKey=QQONPFPTGQHPMA-UHFFFAOYSA-N

wB97X-D/6-31G(2df,p)


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -1.1335 -0.5058 0.0000   -1.2301 -0.1662 0.0000
C2 0.0000 0.4746 0.0000   0.1336 0.4553 0.0000
C3 1.2866 0.1517 0.0000   1.2773 -0.2168 0.0000
H4 1.6113 -0.8855 0.0000   1.2968 -1.3034 0.0000
H5 2.0642 0.9078 0.0000   2.2363 0.2898 0.0000
H6 -0.2807 1.5266 0.0000   0.1606 1.5439 0.0000
H7 -0.7689 -1.5368 0.0000   -1.1705 -1.2580 0.0000
H8 -1.7723 -0.3672 0.8795   -1.8040 0.1467 0.8795
H9 -1.7723 -0.3672 -0.8795   -1.8040 0.1467 -0.8795
Atom - Atom Distances (Å)
  C1 C2 C3 H4 H5 H6 H7 H8 H9
C1 1.4987 2.5079 2.7710 3.4963 2.2041 1.0935 1.0958 1.0958
C2 1.4987 1.3265 2.1086 2.1092 1.0889 2.1533 2.1502 2.1502
C3 2.5079 1.3265 1.0868 1.0846 2.0849 2.6601 3.2249 3.2249
H4 2.7710 2.1086 1.0868 1.8496 3.0656 2.4677 3.5343 3.5343
H5 3.4963 2.1092 1.0846 1.8496 2.4252 3.7420 4.1375 4.1375
H6 2.2041 1.0889 2.0849 3.0656 2.4252 3.1020 2.5662 2.5662
H7 1.0935 2.1533 2.6601 2.4677 3.7420 3.1020 1.7743 1.7743
H8 1.0958 2.1502 3.2249 3.5343 4.1375 2.5662 1.7743 1.7590
H9 1.0958 2.1502 3.2249 3.5343 4.1375 2.5662 1.7743 1.7590
Maximum atom distance is 4.1375Å between atoms H5 and H8.
picture of Propene
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C3 125.055
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H6 115.919 C2 C1 H7 111.381
C2 C1 H8 110.989 C2 C1 H9 110.989
C2 C3 H4 121.472 C2 C3 H5 121.716
C3 C2 H6 119.026 H4 C3 H5 116.813
H7 C1 H8 108.278 H7 C1 H9 108.278
H8 C1 H9 106.754

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