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 -1.1437 -0.4971 0.0000   1.2364 0.1626 0.0000
C2 0.0000 0.4762 0.0000   -0.1312 -0.4577 0.0000
C3 1.2991 0.1407 0.0000   -1.2876 0.2228 0.0000
H4 1.6179 -0.9075 0.0000   -1.3051 1.3183 0.0000
H5 2.0889 0.8972 0.0000   -2.2553 -0.2867 0.0000
H6 -0.2714 1.5409 0.0000   -0.1638 -1.5560 0.0000
H7 -0.7871 -1.5394 0.0000   1.1809 1.2629 0.0000
H8 -1.7903 -0.3549 0.8845   1.8188 -0.1523 0.8845
H9 -1.7903 -0.3549 -0.8845   1.8188 -0.1523 -0.8845
Atom - Atom Distances (Å)
  C1 C2 C3 H4 H5 H6 H7 H8 H9
C1 1.5018 2.5247 2.7919 3.5204 2.2168 1.1016 1.1049 1.1049
C2 1.5018 1.3417 2.1289 2.1309 1.0987 2.1638 2.1630 2.1630
C3 2.5247 1.3417 1.0957 1.0936 2.1040 2.6786 3.2516 3.2516
H4 2.7919 2.1289 1.0957 1.8652 3.0926 2.4866 3.5643 3.5643
H5 3.5204 2.1309 1.0936 1.8652 2.4464 3.7694 4.1711 4.1711
H6 2.2168 1.0987 2.1040 3.0926 2.4464 3.1232 2.5853 2.5853
H7 1.1016 2.1638 2.6786 2.4866 3.7694 3.1232 1.7866 1.7866
H8 1.1049 2.1630 3.2516 3.5643 4.1711 2.5853 1.7866 1.7690
H9 1.1049 2.1630 3.2516 3.5643 4.1711 2.5853 1.7866 1.7690
Maximum atom distance is 4.1711Å 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 125.124
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H6 116.098 C2 C1 H7 111.511
C2 C1 H8 111.242 C2 C1 H9 111.242
C2 C3 H4 121.395 C2 C3 H5 121.753
C3 C2 H6 118.779 H4 C3 H5 116.852
H7 C1 H8 108.133 H7 C1 H9 108.133
H8 C1 H9 106.366

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