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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/6-311+G(3df,2p)


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.4485   0.4485 0.0000 0.0000
H2 0.0000 0.0000 1.5337   1.5337 0.0000 0.0000
C3 0.0000 1.2244 -0.1979   -0.1979 0.0000 1.2244
C4 0.0000 -1.2244 -0.1979   -0.1979 0.0000 -1.2244
H5 0.0000 2.1530 0.3541   0.3541 0.0000 2.1530
H6 0.0000 -2.1530 0.3541   0.3541 0.0000 -2.1530
H7 0.0000 1.2805 -1.2790   -1.2790 0.0000 1.2805
H8 0.0000 -1.2805 -1.2790   -1.2790 0.0000 -1.2805
Atom - Atom Distances (Å)
  C1 H2 C3 C4 H5 H6 H7 H8
C1 1.0852 1.3846 1.3846 2.1551 2.1551 2.1503 2.1503
H2 1.0852 2.1208 2.1208 2.4550 2.4550 3.0904 3.0904
C3 1.3846 2.1208 2.4489 1.0803 3.4222 1.0825 2.7282
C4 1.3846 2.1208 2.4489 3.4222 1.0803 2.7282 1.0825
H5 2.1551 2.4550 1.0803 3.4222 4.3060 1.8515 3.8020
H6 2.1551 2.4550 3.4222 1.0803 4.3060 3.8020 1.8515
H7 2.1503 3.0904 1.0825 2.7282 1.8515 3.8020 2.5610
H8 2.1503 3.0904 2.7282 1.0825 3.8020 1.8515 2.5610
Maximum atom distance is 4.3060Å 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 124.336
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H5 121.436 C1 C3 H7 120.800
C1 C4 H6 121.436 C1 C4 H8 120.800
H2 C1 C3 117.832 H2 C1 C4 117.832
H5 C3 H7 117.764 H6 C4 H8 117.764

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