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Geometry for CH2CCH2 (allene) 1A1 D2D

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

MP2=FULL/6-311G**


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 1.3116   1.3116 0.0000 0.0000
C3 0.0000 0.0000 -1.3116   -1.3116 0.0000 0.0000
H4 0.0000 0.9312 1.8686   1.8686 0.9312 0.0000
H5 0.0000 -0.9312 1.8686   1.8686 -0.9312 0.0000
H6 0.9312 0.0000 -1.8686   -1.8686 0.0000 0.9312
H7 -0.9312 0.0000 -1.8686   -1.8686 0.0000 -0.9312
Atom - Atom Distances (Å)
  C1 C2 C3 H4 H5 H6 H7
C1 1.3116 1.3116 2.0878 2.0878 2.0878 2.0878
C2 1.3116 2.6232 1.0851 1.0851 3.3137 3.3137
C3 1.3116 2.6232 3.3137 3.3137 1.0851 1.0851
H4 2.0878 1.0851 3.3137 1.8625 3.9624 3.9624
H5 2.0878 1.0851 3.3137 1.8625 3.9624 3.9624
H6 2.0878 3.3137 1.0851 3.9624 3.9624 1.8625
H7 2.0878 3.3137 1.0851 3.9624 3.9624 1.8625
Maximum atom distance is 3.9624Å 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 120.883 C1 C2 H5 120.883
C1 C3 H6 120.883 C1 C3 H7 120.883
H4 C2 H5 118.235 H6 C3 H7 118.235

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