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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

PBEPBE/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 0.4441   0.0000 0.4441 0.0000
H2 0.0000 0.0000 1.5486   0.0000 1.5486 0.0000
C3 0.0000 1.2368 -0.1970   1.2368 -0.1970 0.0000
C4 0.0000 -1.2368 -0.1970   -1.2368 -0.1970 0.0000
H5 0.0000 2.1770 0.3716   2.1770 0.3716 0.0000
H6 0.0000 -2.1770 0.3716   -2.1770 0.3716 0.0000
H7 0.0000 1.3045 -1.2962   1.3045 -1.2962 0.0000
H8 0.0000 -1.3045 -1.2962   -1.3045 -1.2962 0.0000
Atom - Atom Distances (Å)
  C1 H2 C3 C4 H5 H6 H7 H8
C1 1.1045 1.3930 1.3930 2.1782 2.1782 2.1749 2.1749
H2 1.1045 2.1393 2.1393 2.4748 2.4748 3.1297 3.1297
C3 1.3930 2.1393 2.4735 1.0987 3.4607 1.1013 2.7688
C4 1.3930 2.1393 2.4735 3.4607 1.0987 2.7688 1.1013
H5 2.1782 2.4748 1.0987 3.4607 4.3539 1.8822 3.8603
H6 2.1782 2.4748 3.4607 1.0987 4.3539 3.8603 1.8822
H7 2.1749 3.1297 1.1013 2.7688 1.8822 3.8603 2.6090
H8 2.1749 3.1297 2.7688 1.1013 3.8603 1.8822 2.6090
Maximum atom distance is 4.3539Å 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 125.202
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H5 121.439 C1 C3 H7 120.925
C1 C4 H6 121.439 C1 C4 H8 120.925
H2 C1 C3 117.399 H2 C1 C4 117.399
H5 C3 H7 117.637 H6 C4 H8 117.637

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