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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

BLYP/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 0.4417   0.0000 0.4417 0.0000
H2 0.0000 0.0000 1.5382   0.0000 1.5382 0.0000
C3 0.0000 1.2369 -0.1960   1.2369 -0.1960 0.0000
C4 0.0000 -1.2369 -0.1960   -1.2369 -0.1960 0.0000
H5 0.0000 2.1700 0.3672   2.1700 0.3672 0.0000
H6 0.0000 -2.1700 0.3672   -2.1700 0.3672 0.0000
H7 0.0000 1.3133 -1.2855   1.3133 -1.2855 0.0000
H8 0.0000 -1.3133 -1.2855   -1.3133 -1.2855 0.0000
Atom - Atom Distances (Å)
  C1 H2 C3 C4 H5 H6 H7 H8
C1 1.0965 1.3916 1.3916 2.1713 2.1713 2.1697 2.1697
H2 1.0965 2.1301 2.1301 2.4658 2.4658 3.1141 3.1141
C3 1.3916 2.1301 2.4739 1.0899 3.4532 1.0922 2.7732
C4 1.3916 2.1301 2.4739 3.4532 1.0899 2.7732 1.0922
H5 2.1713 2.4658 1.0899 3.4532 4.3400 1.8616 3.8554
H6 2.1713 2.4658 3.4532 1.0899 4.3400 3.8554 1.8616
H7 2.1697 3.1141 1.0922 2.7732 1.8616 3.8554 2.6265
H8 2.1697 3.1141 2.7732 1.0922 3.8554 1.8616 2.6265
Maximum atom distance is 4.3400Å 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 125.455
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H5 121.611 C1 C3 H7 121.279
C1 C4 H6 121.611 C1 C4 H8 121.279
H2 C1 C3 117.272 H2 C1 C4 117.272
H5 C3 H7 117.109 H6 C4 H8 117.109

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