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Geometry for C3H5 (Allyl radical) 2A2 C2V

1910171554
InChI=1S/C3H5/c1-3-2/h3H,1-2H2 INChIKey=RMRFFCXPLWYOOY-UHFFFAOYSA-N

PBEPBEultrafine/6-311G*


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.4427   0.0000 0.4427 0.0000
H2 0.0000 0.0000 1.5403   0.0000 1.5403 0.0000
C3 0.0000 1.2328 -0.1961   1.2328 -0.1961 0.0000
C4 0.0000 -1.2328 -0.1961   -1.2328 -0.1961 0.0000
H5 0.0000 2.1683 0.3658   2.1683 0.3658 0.0000
H6 0.0000 -2.1683 0.3658   -2.1683 0.3658 0.0000
H7 0.0000 1.3042 -1.2874   1.3042 -1.2874 0.0000
H8 0.0000 -1.3042 -1.2874   -1.3042 -1.2874 0.0000
Atom - Atom Distances (Å)
  C1 H2 C3 C4 H5 H6 H7 H8
C1 1.0977 1.3885 1.3885 2.1696 2.1696 2.1666 2.1666
H2 1.0977 2.1296 2.1296 2.4660 2.4660 3.1140 3.1140
C3 1.3885 2.1296 2.4657 1.0912 3.4472 1.0937 2.7618
C4 1.3885 2.1296 2.4657 3.4472 1.0912 2.7618 1.0937
H5 2.1696 2.4660 1.0912 3.4472 4.3366 1.8654 3.8460
H6 2.1696 2.4660 3.4472 1.0912 4.3366 3.8460 1.8654
H7 2.1666 3.1140 1.0937 2.7618 1.8654 3.8460 2.6085
H8 2.1666 3.1140 2.7618 1.0937 3.8460 1.8654 2.6085
Maximum atom distance is 4.3366Å between atoms H5 and H6.
picture of Allyl radical
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C3 C1 C4 125.221
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H5 121.617 C1 C3 H7 121.132
C1 C4 H6 121.617 C1 C4 H8 121.132
H2 C1 C3 117.389 H2 C1 C4 117.389
H5 C3 H7 117.251 H6 C4 H8 117.251

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