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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

ROMP2/6-311G*


Point group is C2v
Atom Internal
x (Å) y (Å) z (Å)
C1 0.0000 0.0000 0.4481
H2 0.0000 0.0000 1.5369
C3 0.0000 1.2296 -0.1979
C4 0.0000 -1.2296 -0.1979
H5 0.0000 2.1600 0.3565
H6 0.0000 -2.1600 0.3565
H7 0.0000 1.2887 -1.2819
H8 0.0000 -1.2887 -1.2819
Atom - Atom Distances (Å)
  C1 H2 C3 C4 H5 H6 H7 H8
C1 1.0889 1.3890 1.3890 2.1619 2.1619 2.1572 2.1572
H2 1.0889 2.1264 2.1264 2.4615 2.4615 3.0994 3.0994
C3 1.3890 2.1264 2.4593 1.0830 3.4346 1.0856 2.7417
C4 1.3890 2.1264 2.4593 3.4346 1.0830 2.7417 1.0856
H5 2.1619 2.4615 1.0830 3.4346 4.3199 1.8556 3.8181
H6 2.1619 2.4615 3.4346 1.0830 4.3199 3.8181 1.8556
H7 2.1572 3.0994 1.0856 2.7417 1.8556 3.8181 2.5774
H8 2.1572 3.0994 2.7417 1.0856 3.8181 1.8556 2.5774
Maximum atom distance is 4.3199Å 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 124.575
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H5 121.499 C1 C3 H7 120.832
C1 C4 H6 121.499 C1 C4 H8 120.832
H2 C1 C3 117.713 H2 C1 C4 117.713
H5 C3 H7 117.669 H6 C4 H8 117.669

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