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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

QCISD(TQ)/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 0.4524   0.0000 0.4524 0.0000
H2 0.0000 0.0000 1.5388   0.0000 1.5388 0.0000
C3 0.0000 1.2301 -0.1991   1.2301 -0.1991 0.0000
C4 0.0000 -1.2301 -0.1991   -1.2301 -0.1991 0.0000
H5 0.0000 2.1622 0.3489   2.1622 0.3489 0.0000
H6 0.0000 -2.1622 0.3489   -2.1622 0.3489 0.0000
H7 0.0000 1.2863 -1.2810   1.2863 -1.2810 0.0000
H8 0.0000 -1.2863 -1.2810   -1.2863 -1.2810 0.0000
Atom - Atom Distances (Å)
  C1 H2 C3 C4 H5 H6 H7 H8
C1 1.0864 1.3920 1.3920 2.1647 2.1647 2.1585 2.1585
H2 1.0864 2.1292 2.1292 2.4680 2.4680 3.0994 3.0994
C3 1.3920 2.1292 2.4603 1.0812 3.4363 1.0834 2.7392
C4 1.3920 2.1292 2.4603 3.4363 1.0812 2.7392 1.0834
H5 2.1647 2.4680 1.0812 3.4363 4.3244 1.8503 3.8143
H6 2.1647 2.4680 3.4363 1.0812 4.3244 3.8143 1.8503
H7 2.1585 3.0994 1.0834 2.7392 1.8503 3.8143 2.5727
H8 2.1585 3.0994 2.7392 1.0834 3.8143 1.8503 2.5727
Maximum atom distance is 4.3244Å 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 124.188
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H5 121.642 C1 C3 H7 120.880
C1 C4 H6 121.642 C1 C4 H8 120.880
H2 C1 C3 117.906 H2 C1 C4 117.906
H5 C3 H7 117.478 H6 C4 H8 117.478

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