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Geometry for C3H5 (Allyl radical) 2A" CS

1910171554
InChI=1S/C3H5/c1-3-2/h3H,1-2H2 INChIKey=RMRFFCXPLWYOOY-UHFFFAOYSA-N

TPSSh/6-31G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.4455 0.0000   -0.0001 -0.4455 0.0000
H2 0.0002 1.5350 0.0000   -0.0004 -1.5350 0.0000
C3 -1.2356 -0.1971 0.0000   1.2356 0.1969 0.0000
C4 1.2355 -0.1971 0.0000   -1.2355 0.1972 0.0000
H5 -2.1660 0.3599 0.0000   2.1659 -0.3602 0.0000
H6 2.1659 0.3598 0.0000   -2.1659 -0.3595 0.0000
H7 -1.3061 -1.2812 0.0000   1.3063 1.2810 0.0000
H8 1.3065 -1.2812 0.0000   -1.3063 1.2813 0.0000
Atom - Atom Distances (Å)
  C1 H2 C3 C4 H5 H6 H7 H8
C1 1.0896 1.3927 1.3926 2.1677 2.1676 2.1650 2.1652
H2 1.0896 2.1277 2.1275 2.4644 2.4640 3.1044 3.1044
C3 1.3927 2.1277 2.4710 1.0844 3.4467 1.0864 2.7635
C4 1.3926 2.1275 2.4710 3.4467 1.0843 2.7631 1.0864
H5 2.1677 2.4644 1.0844 3.4467 4.3319 1.8527 3.8407
H6 2.1676 2.4640 3.4467 1.0843 4.3319 3.8403 1.8524
H7 2.1650 3.1044 1.0864 2.7631 1.8527 3.8403 2.6126
H8 2.1652 3.1044 2.7635 1.0864 3.8407 1.8524 2.6126
Maximum atom distance is 4.3319Å 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 125.046
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H5 121.615 C1 C3 H7 121.201
C1 C4 H6 121.620 C1 C4 H8 121.225
H2 C1 C3 117.486 H2 C1 C4 117.468
H5 C3 H7 117.184 H6 C4 H8 117.155

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