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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

MP4=FULL/aug-cc-pVDZ


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.4508   0.4508 0.0000 0.0000
H2 0.0000 0.0000 1.5487   1.5487 0.0000 0.0000
C3 0.0000 1.2323 -0.1991   -0.1991 0.0000 1.2323
C4 0.0000 -1.2323 -0.1991   -0.1991 0.0000 -1.2323
H5 0.0000 2.1709 0.3605   0.3605 0.0000 2.1709
H6 0.0000 -2.1709 0.3605   0.3605 0.0000 -2.1709
H7 0.0000 1.2889 -1.2928   -1.2928 0.0000 1.2889
H8 0.0000 -1.2889 -1.2928   -1.2928 0.0000 -1.2889
Atom - Atom Distances (Å)
  C1 H2 C3 C4 H5 H6 H7 H8
C1 1.0979 1.3932 1.3932 2.1727 2.1727 2.1683 2.1683
H2 1.0979 2.1386 2.1386 2.4748 2.4748 3.1202 3.1202
C3 1.3932 2.1386 2.4647 1.0927 3.4489 1.0952 2.7483
C4 1.3932 2.1386 2.4647 3.4489 1.0927 2.7483 1.0952
H5 2.1727 2.4748 1.0927 3.4489 4.3417 1.8739 3.8346
H6 2.1727 2.4748 3.4489 1.0927 4.3417 3.8346 1.8739
H7 2.1683 3.1202 1.0952 2.7483 1.8739 3.8346 2.5778
H8 2.1683 3.1202 2.7483 1.0952 3.8346 1.8739 2.5778
Maximum atom distance is 4.3417Å 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 124.388
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H5 121.387 C1 C3 H7 120.768
C1 C4 H6 121.387 C1 C4 H8 120.768
H2 C1 C3 117.806 H2 C1 C4 117.806
H5 C3 H7 117.845 H6 C4 H8 117.845

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