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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

HF/LANL2DZ


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 1.5287   0.0000 1.5287 0.0000
C3 0.0000 1.2428 -0.2002   1.2428 -0.2002 0.0000
C4 0.0000 -1.2428 -0.2002   -1.2428 -0.2002 0.0000
H5 0.0000 2.1631 0.3533   2.1631 0.3533 0.0000
H6 0.0000 -2.1631 0.3533   -2.1631 0.3533 0.0000
H7 0.0000 1.3103 -1.2735   1.3103 -1.2735 0.0000
H8 0.0000 -1.3103 -1.2735   -1.3103 -1.2735 0.0000
Atom - Atom Distances (Å)
  C1 H2 C3 C4 H5 H6 H7 H8
C1 1.0763 1.4037 1.4037 2.1654 2.1654 2.1669 2.1669
H2 1.0763 2.1292 2.1292 2.4618 2.4618 3.0934 3.0934
C3 1.4037 2.1292 2.4856 1.0740 3.4506 1.0754 2.7695
C4 1.4037 2.1292 2.4856 3.4506 1.0740 2.7695 1.0754
H5 2.1654 2.4618 1.0740 3.4506 4.3262 1.8368 3.8355
H6 2.1654 2.4618 3.4506 1.0740 4.3262 3.8355 1.8368
H7 2.1669 3.0934 1.0754 2.7695 1.8368 3.8355 2.6206
H8 2.1669 3.0934 2.7695 1.0754 3.8355 1.8368 2.6206
Maximum atom distance is 4.3262Å 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 124.594
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H5 121.271 C1 C3 H7 121.303
C1 C4 H6 121.271 C1 C4 H8 121.303
H2 C1 C3 117.703 H2 C1 C4 117.703
H5 C3 H7 117.426 H6 C4 H8 117.426

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