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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

MP2/CEP-31G


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.4647   0.4647 0.0000 0.0000
H2 0.0000 0.0000 1.5666   1.5666 0.0000 0.0000
C3 0.0000 1.2597 -0.2049   -0.2049 0.0000 1.2597
C4 0.0000 -1.2597 -0.2049   -0.2049 0.0000 -1.2597
H5 0.0000 2.2057 0.3554   0.3554 0.0000 2.2057
H6 0.0000 -2.2057 0.3554   0.3554 0.0000 -2.2057
H7 0.0000 1.3178 -1.3032   -1.3032 0.0000 1.3178
H8 0.0000 -1.3178 -1.3032   -1.3032 0.0000 -1.3178
Atom - Atom Distances (Å)
  C1 H2 C3 C4 H5 H6 H7 H8
C1 1.1019 1.4266 1.4266 2.2084 2.2084 2.2050 2.2050
H2 1.1019 2.1737 2.1737 2.5164 2.5164 3.1579 3.1579
C3 1.4266 2.1737 2.5195 1.0994 3.5104 1.0998 2.8018
C4 1.4266 2.1737 2.5195 3.5104 1.0994 2.8018 1.0998
H5 2.2084 2.5164 1.0994 3.5104 4.4114 1.8812 3.8943
H6 2.2084 2.5164 3.5104 1.0994 4.4114 3.8943 1.8812
H7 2.2050 3.1579 1.0998 2.8018 1.8812 3.8943 2.6356
H8 2.2050 3.1579 2.8018 1.0998 3.8943 1.8812 2.6356
Maximum atom distance is 4.4114Å 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 124.017
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H5 121.371 C1 C3 H7 121.019
C1 C4 H6 121.371 C1 C4 H8 121.019
H2 C1 C3 117.991 H2 C1 C4 117.991
H5 C3 H7 117.610 H6 C4 H8 117.610

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