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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

MP3/6-31G*


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.4473   0.0000 0.4473 0.0000
H2 0.0000 0.0000 1.5364   0.0000 1.5364 0.0000
C3 0.0000 1.2214 -0.1969   1.2214 -0.1969 0.0000
C4 0.0000 -1.2214 -0.1969   -1.2214 -0.1969 0.0000
H5 0.0000 2.1557 0.3519   2.1557 0.3519 0.0000
H6 0.0000 -2.1557 0.3519   -2.1557 0.3519 0.0000
H7 0.0000 1.2830 -1.2807   1.2830 -1.2807 0.0000
H8 0.0000 -1.2830 -1.2807   -1.2830 -1.2807 0.0000
Atom - Atom Distances (Å)
  C1 H2 C3 C4 H5 H6 H7 H8
C1 1.0891 1.3808 1.3808 2.1578 2.1578 2.1522 2.1522
H2 1.0891 2.1203 2.1203 2.4597 2.4597 3.0955 3.0955
C3 1.3808 2.1203 2.4427 1.0835 3.4213 1.0856 2.7288
C4 1.3808 2.1203 2.4427 3.4213 1.0835 2.7288 1.0856
H5 2.1578 2.4597 1.0835 3.4213 4.3113 1.8511 3.8065
H6 2.1578 2.4597 3.4213 1.0835 4.3113 3.8065 1.8511
H7 2.1522 3.0955 1.0856 2.7288 1.8511 3.8065 2.5660
H8 2.1522 3.0955 2.7288 1.0856 3.8065 1.8511 2.5660
Maximum atom distance is 4.3113Å 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 124.385
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H5 121.767 C1 C3 H7 121.063
C1 C4 H6 121.767 C1 C4 H8 121.063
H2 C1 C3 117.807 H2 C1 C4 117.807
H5 C3 H7 117.170 H6 C4 H8 117.170

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