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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

B3LYP/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 0.4417   0.4417 0.0000 0.0000
H2 0.0000 0.0000 1.5299   1.5299 0.0000 0.0000
C3 0.0000 1.2274 -0.1957   -0.1957 0.0000 1.2274
C4 0.0000 -1.2274 -0.1957   -0.1957 0.0000 -1.2274
H5 0.0000 2.1548 0.3624   0.3624 0.0000 2.1548
H6 0.0000 -2.1548 0.3624   0.3624 0.0000 -2.1548
H7 0.0000 1.2960 -1.2782   -1.2782 0.0000 1.2960
H8 0.0000 -1.2960 -1.2782   -1.2782 0.0000 -1.2960
Atom - Atom Distances (Å)
  C1 H2 C3 C4 H5 H6 H7 H8
C1 1.0882 1.3830 1.3830 2.1563 2.1563 2.1535 2.1535
H2 1.0882 2.1176 2.1176 2.4508 2.4508 3.0927 3.0927
C3 1.3830 2.1176 2.4548 1.0825 3.4280 1.0846 2.7457
C4 1.3830 2.1176 2.4548 3.4280 1.0825 2.7457 1.0846
H5 2.1563 2.4508 1.0825 3.4280 4.3097 1.8518 3.8210
H6 2.1563 2.4508 3.4280 1.0825 4.3097 3.8210 1.8518
H7 2.1535 3.0927 1.0846 2.7457 1.8518 3.8210 2.5920
H8 2.1535 3.0927 2.7457 1.0846 3.8210 1.8518 2.5920
Maximum atom distance is 4.3097Å 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 125.114
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H5 121.517 C1 C3 H7 121.069
C1 C4 H6 121.517 C1 C4 H8 121.069
H2 C1 C3 117.443 H2 C1 C4 117.443
H5 C3 H7 117.415 H6 C4 H8 117.415

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