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Geometry for CH2CCH2 (allene) 1A1 D2D

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

CISD/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 1.3053   1.3053 0.0000 0.0000
C3 0.0000 0.0000 -1.3053   -1.3053 0.0000 0.0000
H4 0.0000 0.9262 1.8651   1.8651 0.5883 0.7153
H5 0.0000 -0.9262 1.8651   1.8651 -0.5883 -0.7153
H6 0.9262 0.0000 -1.8651   -1.8651 0.7153 -0.5883
H7 -0.9262 0.0000 -1.8651   -1.8651 -0.7153 0.5883
Atom - Atom Distances (Å)
  C1 C2 C3 H4 H5 H6 H7
C1 1.3053 1.3053 2.0824 2.0824 2.0824 2.0824
C2 1.3053 2.6107 1.0822 1.0822 3.3029 3.3029
C3 1.3053 2.6107 3.3029 3.3029 1.0822 1.0822
H4 2.0824 1.0822 3.3029 1.8523 3.9534 3.9534
H5 2.0824 1.0822 3.3029 1.8523 3.9534 3.9534
H6 2.0824 3.3029 1.0822 3.9534 3.9534 1.8523
H7 2.0824 3.3029 1.0822 3.9534 3.9534 1.8523
Maximum atom distance is 3.9534Å 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 121.147 C1 C2 H5 121.147
C1 C3 H6 121.147 C1 C3 H7 121.147
H4 C2 H5 117.707 H6 C3 H7 117.707

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