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

PBEPBE/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -1.1442 -0.4972 0.0000   1.2379 0.1552 0.0000
C2 0.0000 0.4765 0.0000   -0.1340 -0.4572 0.0000
C3 1.2995 0.1408 0.0000   -1.2866 0.2305 0.0000
H4 1.6196 -0.9081 0.0000   -1.2987 1.3271 0.0000
H5 2.0907 0.8973 0.0000   -2.2587 -0.2729 0.0000
H6 -0.2723 1.5418 0.0000   -0.1724 -1.5561 0.0000
H7 -0.7868 -1.5407 0.0000   1.1885 1.2571 0.0000
H8 -1.7915 -0.3553 0.8858   1.8191 -0.1630 0.8858
H9 -1.7915 -0.3553 -0.8858   1.8191 -0.1630 -0.8858
Atom - Atom Distances (Å)
  C1 C2 C3 H4 H5 H6 H7 H8 H9
C1 1.5024 2.5256 2.7942 3.5227 2.2176 1.1030 1.1062 1.1062
C2 1.5024 1.3422 2.1308 2.1327 1.0995 2.1652 2.1647 2.1647
C3 2.5256 1.3422 1.0967 1.0947 2.1055 2.6796 3.2534 3.2534
H4 2.7942 2.1308 1.0967 1.8658 3.0954 2.4882 3.5673 3.5673
H5 3.5227 2.1327 1.0947 1.8658 2.4494 3.7715 4.1744 4.1744
H6 2.2176 1.0995 2.1055 3.0954 2.4494 3.1251 2.5868 2.5868
H7 1.1030 2.1652 2.6796 2.4882 3.7715 3.1251 1.7886 1.7886
H8 1.1062 2.1647 3.2534 3.5673 4.1744 2.5868 1.7886 1.7717
H9 1.1062 2.1647 3.2534 3.5673 4.1744 2.5868 1.7886 1.7717
Maximum atom distance is 4.1744Å 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 125.121
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H6 116.057 C2 C1 H7 111.489
C2 C1 H8 111.252 C2 C1 H9 111.252
C2 C3 H4 121.456 C2 C3 H5 121.802
C3 C2 H6 118.822 H4 C3 H5 116.741
H7 C1 H8 108.114 H7 C1 H9 108.114
H8 C1 H9 106.409

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