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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

CCSD(T)/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 0.4554   0.4554 0.0000 0.0000
H2 0.0000 0.0000 1.5549   1.5549 0.0000 0.0000
C3 0.0000 1.2399 -0.2010   -0.2010 0.0000 1.2399
C4 0.0000 -1.2399 -0.2010   -0.2010 0.0000 -1.2399
H5 0.0000 2.1805 0.3589   0.3589 0.0000 2.1805
H6 0.0000 -2.1805 0.3589   0.3589 0.0000 -2.1805
H7 0.0000 1.2950 -1.2966   -1.2966 0.0000 1.2950
H8 0.0000 -1.2950 -1.2966   -1.2966 0.0000 -1.2950
Atom - Atom Distances (Å)
  C1 H2 C3 C4 H5 H6 H7 H8
C1 1.0995 1.4030 1.4030 2.1827 2.1827 2.1787 2.1787
H2 1.0995 2.1496 2.1496 2.4870 2.4870 3.1318 3.1318
C3 1.4030 2.1496 2.4798 1.0946 3.4659 1.0970 2.7615
C4 1.4030 2.1496 2.4798 3.4659 1.0946 2.7615 1.0970
H5 2.1827 2.4870 1.0946 3.4659 4.3611 1.8774 3.8497
H6 2.1827 2.4870 3.4659 1.0946 4.3611 3.8497 1.8774
H7 2.1787 3.1318 1.0970 2.7615 1.8774 3.8497 2.5900
H8 2.1787 3.1318 2.7615 1.0970 3.8497 1.8774 2.5900
Maximum atom distance is 4.3611Å 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 124.203
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H5 121.340 C1 C3 H7 120.777
C1 C4 H6 121.340 C1 C4 H8 120.777
H2 C1 C3 117.899 H2 C1 C4 117.899
H5 C3 H7 117.883 H6 C4 H8 117.883

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