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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

PBEPBEultrafine/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 0.4452   0.4452 0.0000 0.0000
H2 0.0000 0.0000 1.5478   1.5478 0.0000 0.0000
C3 0.0000 1.2370 -0.1974   -0.1974 0.0000 1.2370
C4 0.0000 -1.2370 -0.1974   -0.1974 0.0000 -1.2370
H5 0.0000 2.1761 0.3689   0.3689 0.0000 2.1761
H6 0.0000 -2.1761 0.3689   0.3689 0.0000 -2.1761
H7 0.0000 1.3062 -1.2941   -1.2941 0.0000 1.3062
H8 0.0000 -1.3062 -1.2941   -1.2941 0.0000 -1.3062
Atom - Atom Distances (Å)
  C1 H2 C3 C4 H5 H6 H7 H8
C1 1.1025 1.3940 1.3940 2.1774 2.1774 2.1752 2.1752
H2 1.1025 2.1391 2.1391 2.4749 2.4749 3.1277 3.1277
C3 1.3940 2.1391 2.4741 1.0965 3.4598 1.0989 2.7697
C4 1.3940 2.1391 2.4741 3.4598 1.0965 2.7697 1.0989
H5 2.1774 2.4749 1.0965 3.4598 4.3521 1.8768 3.8590
H6 2.1774 2.4749 3.4598 1.0965 4.3521 3.8590 1.8768
H7 2.1752 3.1277 1.0989 2.7697 1.8768 3.8590 2.6124
H8 2.1752 3.1277 2.7697 1.0989 3.8590 1.8768 2.6124
Maximum atom distance is 4.3521Å 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 125.100
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H5 121.459 C1 C3 H7 121.059
C1 C4 H6 121.459 C1 C4 H8 121.059
H2 C1 C3 117.450 H2 C1 C4 117.450
H5 C3 H7 117.482 H6 C4 H8 117.482

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