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Geometry for CH2CCH2 (allene) 1A1 D2D

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

PBE1PBE/6-311G**


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 1.3014   1.3014 0.0000 0.0000
C3 0.0000 0.0000 -1.3014   -1.3014 0.0000 0.0000
H4 0.0000 0.9295 1.8630   1.8630 0.5902 0.7180
H5 0.0000 -0.9295 1.8630   1.8630 -0.5902 -0.7180
H6 0.9295 0.0000 -1.8630   -1.8630 0.7180 -0.5902
H7 -0.9295 0.0000 -1.8630   -1.8630 -0.7180 0.5902
Atom - Atom Distances (Å)
  C1 C2 C3 H4 H5 H6 H7
C1 1.3014 1.3014 2.0820 2.0820 2.0820 2.0820
C2 1.3014 2.6027 1.0860 1.0860 3.2980 3.2980
C3 1.3014 2.6027 3.2980 3.2980 1.0860 1.0860
H4 2.0820 1.0860 3.2980 1.8589 3.9511 3.9511
H5 2.0820 1.0860 3.2980 1.8589 3.9511 3.9511
H6 2.0820 3.2980 1.0860 3.9511 3.9511 1.8589
H7 2.0820 3.2980 1.0860 3.9511 3.9511 1.8589
Maximum atom distance is 3.9511Å 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 121.144 C1 C2 H5 121.144
C1 C3 H6 121.144 C1 C3 H7 121.144
H4 C2 H5 117.712 H6 C3 H7 117.712

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