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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

mPW1PW91/3-21G*


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.4459   0.4459 0.0000 0.0000
H2 0.0000 0.0000 1.5337   1.5337 0.0000 0.0000
C3 0.0000 1.2253 -0.1970   -0.1970 0.0000 1.2253
C4 0.0000 -1.2253 -0.1970   -0.1970 0.0000 -1.2253
H5 0.0000 2.1554 0.3574   0.3574 0.0000 2.1554
H6 0.0000 -2.1554 0.3574   0.3574 0.0000 -2.1554
H7 0.0000 1.2876 -1.2800   -1.2800 0.0000 1.2876
H8 0.0000 -1.2876 -1.2800   -1.2800 0.0000 -1.2876
Atom - Atom Distances (Å)
  C1 H2 C3 C4 H5 H6 H7 H8
C1 1.0878 1.3837 1.3837 2.1573 2.1573 2.1533 2.1533
H2 1.0878 2.1205 2.1205 2.4555 2.4555 3.0943 3.0943
C3 1.3837 2.1205 2.4505 1.0828 3.4259 1.0848 2.7363
C4 1.3837 2.1205 2.4505 3.4259 1.0828 2.7363 1.0848
H5 2.1573 2.4555 1.0828 3.4259 4.3109 1.8531 3.8125
H6 2.1573 2.4555 3.4259 1.0828 4.3109 3.8125 1.8531
H7 2.1533 3.0943 1.0848 2.7363 1.8531 3.8125 2.5752
H8 2.1533 3.0943 2.7363 1.0848 3.8125 1.8531 2.5752
Maximum atom distance is 4.3109Å 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 124.629
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H5 121.520 C1 C3 H7 120.979
C1 C4 H6 121.520 C1 C4 H8 120.979
H2 C1 C3 117.685 H2 C1 C4 117.685
H5 C3 H7 117.501 H6 C4 H8 117.501

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