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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

B2PLYP/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 0.4451   0.4451 0.0000 0.0000
H2 0.0000 0.0000 1.5333   1.5333 0.0000 0.0000
C3 0.0000 1.2266 -0.1965   -0.1965 0.0000 1.2266
C4 0.0000 -1.2266 -0.1965   -0.1965 0.0000 -1.2266
H5 0.0000 2.1574 0.3566   0.3566 0.0000 2.1574
H6 0.0000 -2.1574 0.3566   0.3566 0.0000 -2.1574
H7 0.0000 1.2915 -1.2793   -1.2793 0.0000 1.2915
H8 0.0000 -1.2915 -1.2793   -1.2793 0.0000 -1.2915
Atom - Atom Distances (Å)
  C1 H2 C3 C4 H5 H6 H7 H8
C1 1.0882 1.3843 1.3843 2.1592 2.1592 2.1544 2.1544
H2 1.0882 2.1206 2.1206 2.4575 2.4575 3.0949 3.0949
C3 1.3843 2.1206 2.4533 1.0827 3.4289 1.0848 2.7411
C4 1.3843 2.1206 2.4533 3.4289 1.0827 2.7411 1.0848
H5 2.1592 2.4575 1.0827 3.4289 4.3148 1.8509 3.8172
H6 2.1592 2.4575 3.4289 1.0827 4.3148 3.8172 1.8509
H7 2.1544 3.0949 1.0848 2.7411 1.8509 3.8172 2.5830
H8 2.1544 3.0949 2.7411 1.0848 3.8172 1.8509 2.5830
Maximum atom distance is 4.3148Å 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 124.778
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H5 121.670 C1 C3 H7 121.040
C1 C4 H6 121.670 C1 C4 H8 121.040
H2 C1 C3 117.611 H2 C1 C4 117.611
H5 C3 H7 117.289 H6 C4 H8 117.289

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