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Geometry for CH2CCH2 (allene) 1A1 D2D

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

QCISD/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 1.3254   1.3254 0.0000 0.0000
C3 0.0000 0.0000 -1.3254   -1.3254 0.0000 0.0000
H4 0.0000 0.9405 1.8891   1.8891 0.9405 0.0000
H5 0.0000 -0.9405 1.8891   1.8891 -0.9405 0.0000
H6 0.9405 0.0000 -1.8891   -1.8891 0.0000 0.9405
H7 -0.9405 0.0000 -1.8891   -1.8891 0.0000 -0.9405
Atom - Atom Distances (Å)
  C1 C2 C3 H4 H5 H6 H7
C1 1.3254 1.3254 2.1103 2.1103 2.1103 2.1103
C2 1.3254 2.6507 1.0965 1.0965 3.3492 3.3492
C3 1.3254 2.6507 3.3492 3.3492 1.0965 1.0965
H4 2.1103 1.0965 3.3492 1.8811 4.0055 4.0055
H5 2.1103 1.0965 3.3492 1.8811 4.0055 4.0055
H6 2.1103 3.3492 1.0965 4.0055 4.0055 1.8811
H7 2.1103 3.3492 1.0965 4.0055 4.0055 1.8811
Maximum atom distance is 4.0055Å 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 120.937 C1 C2 H5 120.937
C1 C3 H6 120.937 C1 C3 H7 120.937
H4 C2 H5 118.125 H6 C3 H7 118.125

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