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Geometry for CH3CHCH (1-propenyl radical) 2A' CS

1910171554
InChI=1S/C3H5/c1-3-2/h1,3H,2H3 INChIKey=ZLRGTQBGRLOXCT-UHFFFAOYSA-N

MP2/3-21G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.4552 0.0000   0.2179 0.3997 0.0000
C2 1.2940 0.3635 0.0000   1.3101 -0.3002 0.0000
C3 -0.9647 -0.7263 0.0000   -1.1946 -0.1760 0.0000
H4 -0.4742 1.4415 0.0000   0.2735 1.4926 0.0000
H5 2.1200 1.0600 0.0000   2.3687 -0.0840 0.0000
H6 -0.4084 -1.6677 0.0000   -1.1567 -1.2688 0.0000
H7 -1.6066 -0.6941 0.8874   -1.7428 0.1595 0.8874
H8 -1.6066 -0.6941 -0.8874   -1.7428 0.1595 -0.8874
Atom - Atom Distances (Å)
  C1 C2 C3 H4 H5 H6 H7 H8
C1 1.2972 1.5253 1.0943 2.2045 2.1618 2.1656 2.1656
C2 1.2972 2.5078 2.0709 1.0805 2.6502 3.2124 3.2124
C3 1.5253 2.5078 2.2225 3.5645 1.0935 1.0957 1.0957
H4 1.0943 2.0709 2.2225 2.6221 3.1098 2.5750 2.5750
H5 2.2045 1.0805 3.5645 2.6221 3.7192 4.2133 4.2133
H6 2.1618 2.6502 1.0935 3.1098 3.7192 1.7807 1.7807
H7 2.1656 3.2124 1.0957 2.5750 4.2133 1.7807 1.7748
H8 2.1656 3.2124 1.0957 2.5750 4.2133 1.7807 1.7748
Maximum atom distance is 4.2133Å between atoms H5 and H7.
picture of 1-propenyl radical
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 C3 125.173
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H5 135.805 C1 C3 H6 110.189
C1 C3 H7 110.352 C1 C3 H8 110.352
C2 C1 H4 119.737 C3 C1 H4 115.089
H6 C3 H7 108.863 H6 C3 H8 108.863
H7 C3 H8 108.169

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