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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

HSEh1PBE/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 0.4438   0.4438 0.0000 0.0000
H2 0.0000 0.0000 1.5335   1.5335 0.0000 0.0000
C3 0.0000 1.2260 -0.1962   -0.1962 0.0000 1.2260
C4 0.0000 -1.2260 -0.1962   -0.1962 0.0000 -1.2260
H5 0.0000 2.1569 0.3592   0.3592 0.0000 2.1569
H6 0.0000 -2.1569 0.3592   0.3592 0.0000 -2.1569
H7 0.0000 1.2905 -1.2804   -1.2804 0.0000 1.2905
H8 0.0000 -1.2905 -1.2804   -1.2804 0.0000 -1.2905
Atom - Atom Distances (Å)
  C1 H2 C3 C4 H5 H6 H7 H8
C1 1.0897 1.3830 1.3830 2.1586 2.1586 2.1537 2.1537
H2 1.0897 2.1201 2.1201 2.4558 2.4558 3.0957 3.0957
C3 1.3830 2.1201 2.4519 1.0840 3.4282 1.0862 2.7401
C4 1.3830 2.1201 2.4519 3.4282 1.0840 2.7401 1.0862
H5 2.1586 2.4558 1.0840 3.4282 4.3138 1.8545 3.8174
H6 2.1586 2.4558 3.4282 1.0840 4.3138 3.8174 1.8545
H7 2.1537 3.0957 1.0862 2.7401 1.8545 3.8174 2.5809
H8 2.1537 3.0957 2.7401 1.0862 3.8174 1.8545 2.5809
Maximum atom distance is 4.3138Å 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 124.867
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H5 121.613 C1 C3 H7 120.970
C1 C4 H6 121.613 C1 C4 H8 120.970
H2 C1 C3 117.566 H2 C1 C4 117.566
H5 C3 H7 117.416 H6 C4 H8 117.416

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