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Geometry for CH2CCH2 (allene) 1A1 D2D

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

PBE1PBE/6-31G**


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 1.3052   1.3052 0.0000 0.0000
C3 0.0000 0.0000 -1.3052   -1.3052 0.0000 0.0000
H4 0.0000 0.9285 1.8718   1.8718 0.9285 0.0000
H5 0.0000 -0.9285 1.8718   1.8718 -0.9285 0.0000
H6 0.9285 0.0000 -1.8718   -1.8718 0.0000 0.9285
H7 -0.9285 0.0000 -1.8718   -1.8718 0.0000 -0.9285
Atom - Atom Distances (Å)
  C1 C2 C3 H4 H5 H6 H7
C1 1.3052 1.3052 2.0895 2.0895 2.0895 2.0895
C2 1.3052 2.6104 1.0878 1.0878 3.3099 3.3099
C3 1.3052 2.6104 3.3099 3.3099 1.0878 1.0878
H4 2.0895 1.0878 3.3099 1.8570 3.9673 3.9673
H5 2.0895 1.0878 3.3099 1.8570 3.9673 3.9673
H6 2.0895 3.3099 1.0878 3.9673 3.9673 1.8570
H7 2.0895 3.3099 1.0878 3.9673 3.9673 1.8570
Maximum atom distance is 3.9673Å 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 121.395 C1 C2 H5 121.395
C1 C3 H6 121.395 C1 C3 H7 121.395
H4 C2 H5 117.211 H6 C3 H7 117.211

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