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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/cc-pVQZ


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.4458   0.4458 0.0000 0.0000
H2 0.0000 0.0000 1.5263   1.5263 0.0000 0.0000
C3 0.0000 1.2187 -0.1968   -0.1968 0.0000 1.2187
C4 0.0000 -1.2187 -0.1968   -0.1968 0.0000 -1.2187
H5 0.0000 2.1430 0.3537   0.3537 0.0000 2.1430
H6 0.0000 -2.1430 0.3537   0.3537 0.0000 -2.1430
H7 0.0000 1.2737 -1.2735   -1.2735 0.0000 1.2737
H8 0.0000 -1.2737 -1.2735   -1.2735 0.0000 -1.2737
Atom - Atom Distances (Å)
  C1 H2 C3 C4 H5 H6 H7 H8
C1 1.0805 1.3777 1.3777 2.1450 2.1450 2.1397 2.1397
H2 1.0805 2.1105 2.1105 2.4429 2.4429 3.0759 3.0759
C3 1.3777 2.1105 2.4374 1.0758 3.4064 1.0781 2.7150
C4 1.3777 2.1105 2.4374 3.4064 1.0758 2.7150 1.0781
H5 2.1450 2.4429 1.0758 3.4064 4.2860 1.8448 3.7843
H6 2.1450 2.4429 3.4064 1.0758 4.2860 3.7843 1.8448
H7 2.1397 3.0759 1.0781 2.7150 1.8448 3.7843 2.5474
H8 2.1397 3.0759 2.7150 1.0781 3.7843 1.8448 2.5474
Maximum atom distance is 4.2860Å 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 124.397
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H5 121.423 C1 C3 H7 120.727
C1 C4 H6 121.423 C1 C4 H8 120.727
H2 C1 C3 117.802 H2 C1 C4 117.802
H5 C3 H7 117.851 H6 C4 H8 117.851

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