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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/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 0.4443   0.0000 0.4443 0.0000
H2 0.0000 0.0000 1.5424   0.0000 1.5424 0.0000
C3 0.0000 1.2348 -0.1966   1.2348 -0.1966 0.0000
C4 0.0000 -1.2348 -0.1966   -1.2348 -0.1966 0.0000
H5 0.0000 2.1716 0.3645   2.1716 0.3645 0.0000
H6 0.0000 -2.1716 0.3645   -2.1716 0.3645 0.0000
H7 0.0000 1.3032 -1.2887   1.3032 -1.2887 0.0000
H8 0.0000 -1.3032 -1.2887   -1.3032 -1.2887 0.0000
Atom - Atom Distances (Å)
  C1 H2 C3 C4 H5 H6 H7 H8
C1 1.0982 1.3912 1.3912 2.1731 2.1731 2.1683 2.1683
H2 1.0982 2.1329 2.1329 2.4705 2.4705 3.1167 3.1167
C3 1.3912 2.1329 2.4696 1.0920 3.4523 1.0942 2.7630
C4 1.3912 2.1329 2.4696 3.4523 1.0920 2.7630 1.0942
H5 2.1731 2.4705 1.0920 3.4523 4.3432 1.8674 3.8480
H6 2.1731 2.4705 3.4523 1.0920 4.3432 3.8480 1.8674
H7 2.1683 3.1167 1.0942 2.7630 1.8674 3.8480 2.6063
H8 2.1683 3.1167 2.7630 1.0942 3.8480 1.8674 2.6063
Maximum atom distance is 4.3432Å 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 125.139
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H5 121.648 C1 C3 H7 121.012
C1 C4 H6 121.648 C1 C4 H8 121.012
H2 C1 C3 117.431 H2 C1 C4 117.431
H5 C3 H7 117.340 H6 C4 H8 117.340

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