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Geometry for CH3CHCH (1-propenyl radical) 2A' CS

1910171554
InChI=1S/C3H5/c1-3-2/h1,3H,2H3 INChIKey=ZLRGTQBGRLOXCT-UHFFFAOYSA-N

B3PW91/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.4451 0.0000   0.2024 0.3964 0.0000
C2 1.3096 0.3379 0.0000   1.3200 -0.2947 0.0000
C3 -0.9764 -0.6984 0.0000   -1.1872 -0.1779 0.0000
H4 -0.4423 1.4510 0.0000   0.2661 1.4934 0.0000
H5 2.1567 1.0128 0.0000   2.3813 -0.0789 0.0000
H6 -0.4579 -1.6610 0.0000   -1.1633 -1.2710 0.0000
H7 -1.6279 -0.6552 0.8822   -1.7477 0.1569 0.8822
H8 -1.6279 -0.6552 -0.8822   -1.7477 0.1569 -0.8822
Atom - Atom Distances (Å)
  C1 C2 C3 H4 H5 H6 H7 H8
C1 1.3140 1.5036 1.0988 2.2301 2.1553 2.1538 2.1538
C2 1.3140 2.5099 2.0756 1.0831 2.6683 3.2238 3.2238
C3 1.5036 2.5099 2.2147 3.5699 1.0933 1.0976 1.0976
H4 1.0988 2.0756 2.2147 2.6356 3.1120 2.5729 2.5729
H5 2.2301 1.0831 3.5699 2.6356 3.7397 4.2288 4.2288
H6 2.1553 2.6683 1.0933 3.1120 3.7397 1.7773 1.7773
H7 2.1538 3.2238 1.0976 2.5729 4.2288 1.7773 1.7644
H8 2.1538 3.2238 1.0976 2.5729 4.2288 1.7773 1.7644
Maximum atom distance is 4.2288Å between atoms H5 and H7.
picture of 1-propenyl radical
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 C3 125.812
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H5 136.775 C1 C3 H6 111.203
C1 C3 H7 110.824 C1 C3 H8 110.824
C2 C1 H4 118.414 C3 C1 H4 115.774
H6 C3 H7 108.430 H6 C3 H8 108.430
H7 C3 H8 106.989

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