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Geometry for CH2CCH2 (allene) 1A1 D2D

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

PBE1PBE/cc-pVDZ


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 1.3082   1.3082 0.0000 0.0000
C3 0.0000 0.0000 -1.3082   -1.3082 0.0000 0.0000
H4 0.0000 0.9365 1.8728   1.8728 0.5951 0.7231
H5 0.0000 -0.9365 1.8728   1.8728 -0.5951 -0.7231
H6 0.9365 0.0000 -1.8728   -1.8728 0.7231 -0.5951
H7 -0.9365 0.0000 -1.8728   -1.8728 -0.7231 0.5951
Atom - Atom Distances (Å)
  C1 C2 C3 H4 H5 H6 H7
C1 1.3082 1.3082 2.0939 2.0939 2.0939 2.0939
C2 1.3082 2.6165 1.0935 1.0935 3.3160 3.3160
C3 1.3082 2.6165 3.3160 3.3160 1.0935 1.0935
H4 2.0939 1.0935 3.3160 1.8730 3.9729 3.9729
H5 2.0939 1.0935 3.3160 1.8730 3.9729 3.9729
H6 2.0939 3.3160 1.0935 3.9729 3.9729 1.8730
H7 2.0939 3.3160 1.0935 3.9729 3.9729 1.8730
Maximum atom distance is 3.9729Å 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 121.084 C1 C2 H5 121.084
C1 C3 H6 121.084 C1 C3 H7 121.084
H4 C2 H5 117.832 H6 C3 H7 117.832

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