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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

mPW1PW91/6-311G**


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.4424   0.4424 0.0000 0.0000
H2 0.0000 0.0000 1.5298   1.5298 0.0000 0.0000
C3 0.0000 1.2240 -0.1959   -0.1959 0.0000 1.2240
C4 0.0000 -1.2240 -0.1959   -0.1959 0.0000 -1.2240
H5 0.0000 2.1516 0.3610   0.3610 0.0000 2.1516
H6 0.0000 -2.1516 0.3610   0.3610 0.0000 -2.1516
H7 0.0000 1.2896 -1.2779   -1.2779 0.0000 1.2896
H8 0.0000 -1.2896 -1.2779   -1.2779 0.0000 -1.2896
Atom - Atom Distances (Å)
  C1 H2 C3 C4 H5 H6 H7 H8
C1 1.0874 1.3804 1.3804 2.1532 2.1532 2.1500 2.1500
H2 1.0874 2.1156 2.1156 2.4486 2.4486 3.0897 3.0897
C3 1.3804 2.1156 2.4481 1.0819 3.4213 1.0840 2.7366
C4 1.3804 2.1156 2.4481 3.4213 1.0819 2.7366 1.0840
H5 2.1532 2.4486 1.0819 3.4213 4.3033 1.8518 3.8115
H6 2.1532 2.4486 3.4213 1.0819 4.3033 3.8115 1.8518
H7 2.1500 3.0897 1.0840 2.7366 1.8518 3.8115 2.5792
H8 2.1500 3.0897 2.7366 1.0840 3.8115 1.8518 2.5792
Maximum atom distance is 4.3033Å 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 124.923
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H5 121.486 C1 C3 H7 121.005
C1 C4 H6 121.486 C1 C4 H8 121.005
H2 C1 C3 117.538 H2 C1 C4 117.538
H5 C3 H7 117.509 H6 C4 H8 117.509

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