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Geometry for CH2CCH2 (allene) 1A1 D2D

1910171554
InChI=1S/C3H4/c1-3-2/h1-2H2 INChIKey=IYABWNGZIDDRAK-UHFFFAOYSA-N

B97D3/6-311+G(3df,2p)


Point group is D2d
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.0000   0.0000 0.0000 0.0000
C2 0.0000 0.0000 1.3062   1.3062 0.0000 0.0000
C3 0.0000 0.0000 -1.3062   -1.3062 0.0000 0.0000
H4 0.0000 0.9288 1.8729   1.8729 0.9190 0.1344
H5 0.0000 -0.9288 1.8729   1.8729 -0.9190 -0.1344
H6 0.9288 0.0000 -1.8729   -1.8729 -0.1344 0.9190
H7 -0.9288 0.0000 -1.8729   -1.8729 0.1344 -0.9190
Atom - Atom Distances (Å)
  C1 C2 C3 H4 H5 H6 H7
C1 1.3062 1.3062 2.0905 2.0905 2.0905 2.0905
C2 1.3062 2.6123 1.0880 1.0880 3.3120 3.3120
C3 1.3062 2.6123 3.3120 3.3120 1.0880 1.0880
H4 2.0905 1.0880 3.3120 1.8576 3.9694 3.9694
H5 2.0905 1.0880 3.3120 1.8576 3.9694 3.9694
H6 2.0905 3.3120 1.0880 3.9694 3.9694 1.8576
H7 2.0905 3.3120 1.0880 3.9694 3.9694 1.8576
Maximum atom distance is 3.9694Å between atoms H4 and H6.
picture of allene
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 C3 180.000
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H4 121.391 C1 C2 H5 121.391
C1 C3 H6 121.391 C1 C3 H7 121.391
H4 C2 H5 117.219 H6 C3 H7 117.219

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