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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

LSDA/TZVP


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.4416   0.4416 0.0000 0.0000
H2 0.0000 0.0000 1.5388   1.5388 0.0000 0.0000
C3 0.0000 1.2170 -0.1949   -0.1949 0.0000 1.2170
C4 0.0000 -1.2170 -0.1949   -0.1949 0.0000 -1.2170
H5 0.0000 2.1548 0.3621   0.3621 0.0000 2.1548
H6 0.0000 -2.1548 0.3621   0.3621 0.0000 -2.1548
H7 0.0000 1.2753 -1.2869   -1.2869 0.0000 1.2753
H8 0.0000 -1.2753 -1.2869   -1.2869 0.0000 -1.2753
Atom - Atom Distances (Å)
  C1 H2 C3 C4 H5 H6 H7 H8
C1 1.0971 1.3734 1.3734 2.1562 2.1562 2.1481 2.1481
H2 1.0971 2.1182 2.1182 2.4551 2.4551 3.1001 3.1001
C3 1.3734 2.1182 2.4340 1.0907 3.4174 1.0936 2.7210
C4 1.3734 2.1182 2.4340 3.4174 1.0907 2.7210 1.0936
H5 2.1562 2.4551 1.0907 3.4174 4.3095 1.8688 3.8059
H6 2.1562 2.4551 3.4174 1.0907 4.3095 3.8059 1.8688
H7 2.1481 3.1001 1.0936 2.7210 1.8688 3.8059 2.5506
H8 2.1481 3.1001 2.7210 1.0936 3.8059 1.8688 2.5506
Maximum atom distance is 4.3095Å 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 124.777
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H5 121.681 C1 C3 H7 120.669
C1 C4 H6 121.681 C1 C4 H8 120.669
H2 C1 C3 117.612 H2 C1 C4 117.612
H5 C3 H7 117.650 H6 C4 H8 117.650

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