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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/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 0.4529   0.4529 0.0000 0.0000
H2 0.0000 0.0000 1.5519   1.5519 0.0000 0.0000
C3 0.0000 1.2365 -0.1999   -0.1999 0.0000 1.2365
C4 0.0000 -1.2365 -0.1999   -0.1999 0.0000 -1.2365
H5 0.0000 2.1769 0.3603   0.3603 0.0000 2.1769
H6 0.0000 -2.1769 0.3603   0.3603 0.0000 -2.1769
H7 0.0000 1.2934 -1.2953   -1.2953 0.0000 1.2934
H8 0.0000 -1.2934 -1.2953   -1.2953 0.0000 -1.2934
Atom - Atom Distances (Å)
  C1 H2 C3 C4 H5 H6 H7 H8
C1 1.0990 1.3983 1.3983 2.1789 2.1789 2.1746 2.1746
H2 1.0990 2.1443 2.1443 2.4817 2.4817 3.1272 3.1272
C3 1.3983 2.1443 2.4730 1.0946 3.4591 1.0968 2.7569
C4 1.3983 2.1443 2.4730 3.4591 1.0946 2.7569 1.0968
H5 2.1789 2.4817 1.0946 3.4591 4.3538 1.8765 3.8450
H6 2.1789 2.4817 3.4591 1.0946 4.3538 3.8450 1.8765
H7 2.1746 3.1272 1.0968 2.7569 1.8765 3.8450 2.5869
H8 2.1746 3.1272 2.7569 1.0968 3.8450 1.8765 2.5869
Maximum atom distance is 4.3538Å 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 124.336
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H5 121.386 C1 C3 H7 120.807
C1 C4 H6 121.386 C1 C4 H8 120.807
H2 C1 C3 117.832 H2 C1 C4 117.832
H5 C3 H7 117.807 H6 C4 H8 117.807

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