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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

G3
This model chemistry uses a geometry from MP2=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 0.4459   0.4459 0.0000 0.0000
H2 0.0000 0.0000 1.5339   1.5339 0.0000 0.0000
C3 0.0000 1.2177 -0.1962   -0.1962 0.0000 1.2177
C4 0.0000 -1.2177 -0.1962   -0.1962 0.0000 -1.2177
H5 0.0000 2.1512 0.3512   0.3512 0.0000 2.1512
H6 0.0000 -2.1512 0.3512   0.3512 0.0000 -2.1512
H7 0.0000 1.2778 -1.2787   -1.2787 0.0000 1.2778
H8 0.0000 -1.2778 -1.2787   -1.2787 0.0000 -1.2778
Atom - Atom Distances (Å)
  C1 H2 C3 C4 H5 H6 H7 H8
C1 1.0880 1.3766 1.3766 2.1533 2.1533 2.1464 2.1464
H2 1.0880 2.1156 2.1156 2.4549 2.4549 3.0893 3.0893
C3 1.3766 2.1156 2.4353 1.0821 3.4130 1.0842 2.7202
C4 1.3766 2.1156 2.4353 3.4130 1.0821 2.7202 1.0842
H5 2.1533 2.4549 1.0821 3.4130 4.3023 1.8491 3.7967
H6 2.1533 2.4549 3.4130 1.0821 4.3023 3.7967 1.8491
H7 2.1464 3.0893 1.0842 2.7202 1.8491 3.7967 2.5557
H8 2.1464 3.0893 2.7202 1.0842 3.7967 1.8491 2.5557
Maximum atom distance is 4.3023Å 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 124.742
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H5 121.492 C1 C3 H7 121.279
C1 C4 H6 121.492 C1 C4 H8 121.279
H2 C1 C3 117.629 H2 C1 C4 117.629
H5 C3 H7 117.229 H6 C4 H8 117.229

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