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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/6-311G**


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.4510   0.0000 0.4510 0.0000
H2 0.0000 0.0000 1.5407   0.0000 1.5407 0.0000
C3 0.0000 1.2303 -0.1990   1.2303 -0.1990 0.0000
C4 0.0000 -1.2303 -0.1990   -1.2303 -0.1990 0.0000
H5 0.0000 2.1629 0.3555   2.1629 0.3555 0.0000
H6 0.0000 -2.1629 0.3555   -2.1629 0.3555 0.0000
H7 0.0000 1.2877 -1.2846   1.2877 -1.2846 0.0000
H8 0.0000 -1.2877 -1.2846   -1.2877 -1.2846 0.0000
Atom - Atom Distances (Å)
  C1 H2 C3 C4 H5 H6 H7 H8
C1 1.0897 1.3915 1.3915 2.1650 2.1650 2.1612 2.1612
H2 1.0897 2.1308 2.1308 2.4664 2.4664 3.1050 3.1050
C3 1.3915 2.1308 2.4607 1.0850 3.4382 1.0871 2.7421
C4 1.3915 2.1308 2.4607 3.4382 1.0850 2.7421 1.0871
H5 2.1650 2.4664 1.0850 3.4382 4.3258 1.8590 3.8206
H6 2.1650 2.4664 3.4382 1.0850 4.3258 3.8206 1.8590
H7 2.1612 3.1050 1.0871 2.7421 1.8590 3.8206 2.5755
H8 2.1612 3.1050 2.7421 1.0871 3.8206 1.8590 2.5755
Maximum atom distance is 4.3258Å 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 124.301
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H5 121.416 C1 C3 H7 120.876
C1 C4 H6 121.416 C1 C4 H8 120.876
H2 C1 C3 117.850 H2 C1 C4 117.850
H5 C3 H7 117.708 H6 C4 H8 117.708

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