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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

wB97X-D/6-311G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.4479 0.0000   0.2062 0.3976 0.0000
C2 1.3027 0.3333 0.0000   1.3100 -0.3038 0.0000
C3 -0.9729 -0.6990 0.0000   -1.1854 -0.1727 0.0000
H4 -0.4286 1.4540 0.0000   0.2888 1.4882 0.0000
H5 2.1409 1.0192 0.0000   2.3697 -0.0807 0.0000
H6 -0.4514 -1.6569 0.0000   -1.1634 -1.2631 0.0000
H7 -1.6200 -0.6549 0.8813   -1.7396 0.1643 0.8813
H8 -1.6200 -0.6549 -0.8813   -1.7396 0.1643 -0.8813
Atom - Atom Distances (Å)
  C1 C2 C3 H4 H5 H6 H7 H8
C1 1.3078 1.5039 1.0937 2.2158 2.1526 2.1487 2.1487
C2 1.3078 2.4988 2.0625 1.0830 2.6529 3.2087 3.2087
C3 1.5039 2.4988 2.2207 3.5563 1.0907 1.0942 1.0942
H4 1.0937 2.0625 2.2207 2.6061 3.1110 2.5775 2.5775
H5 2.2158 1.0830 3.5563 2.6061 3.7257 4.2099 4.2099
H6 2.1526 2.6529 1.0907 3.1110 3.7257 1.7737 1.7737
H7 2.1487 3.2087 1.0942 2.5775 4.2099 1.7737 1.7625
H8 2.1487 3.2087 1.0942 2.5775 4.2099 1.7737 1.7625
Maximum atom distance is 4.2099Å 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 125.283
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H5 135.682 C1 C3 H6 111.128
C1 C3 H7 110.599 C1 C3 H8 110.599
C2 C1 H4 118.101 C3 C1 H4 116.616
H6 C3 H7 108.551 H6 C3 H8 108.551
H7 C3 H8 107.297

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