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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

CCSD=FULL/6-31G*


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.4495   0.0000 0.4495 0.0000
H2 0.0000 0.0000 1.5407   0.0000 1.5407 0.0000
C3 0.0000 1.2280 -0.1980   1.2280 -0.1980 0.0000
C4 0.0000 -1.2280 -0.1980   -1.2280 -0.1980 0.0000
H5 0.0000 2.1637 0.3531   2.1637 0.3531 0.0000
H6 0.0000 -2.1637 0.3531   -2.1637 0.3531 0.0000
H7 0.0000 1.2904 -1.2840   1.2904 -1.2840 0.0000
H8 0.0000 -1.2904 -1.2840   -1.2904 -1.2840 0.0000
Atom - Atom Distances (Å)
  C1 H2 C3 C4 H5 H6 H7 H8
C1 1.0911 1.3883 1.3883 2.1658 2.1658 2.1611 2.1611
H2 1.0911 2.1286 2.1286 2.4682 2.4682 3.1055 3.1055
C3 1.3883 2.1286 2.4561 1.0859 3.4362 1.0879 2.7427
C4 1.3883 2.1286 2.4561 3.4362 1.0859 2.7427 1.0879
H5 2.1658 2.4682 1.0859 3.4362 4.3274 1.8555 3.8225
H6 2.1658 2.4682 3.4362 1.0859 4.3274 3.8225 1.8555
H7 2.1611 3.1055 1.0879 2.7427 1.8555 3.8225 2.5809
H8 2.1611 3.1055 2.7427 1.0879 3.8225 1.8555 2.5809
Maximum atom distance is 4.3274Å 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 124.398
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H5 121.702 C1 C3 H7 121.089
C1 C4 H6 121.702 C1 C4 H8 121.089
H2 C1 C3 117.801 H2 C1 C4 117.801
H5 C3 H7 117.210 H6 C4 H8 117.210

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