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Geometry for CH2CCH2 (allene) 1A1 D2D

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

PBEPBE/6-31G


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 1.3181   1.3181 0.0000 0.0000
C3 0.0000 0.0000 -1.3181   -1.3181 0.0000 0.0000
H4 0.0000 0.9304 1.8963   1.8963 0.9304 0.0000
H5 0.0000 -0.9304 1.8963   1.8963 -0.9304 0.0000
H6 0.9304 0.0000 -1.8963   -1.8963 0.0000 0.9304
H7 -0.9304 0.0000 -1.8963   -1.8963 0.0000 -0.9304
Atom - Atom Distances (Å)
  C1 C2 C3 H4 H5 H6 H7
C1 1.3181 1.3181 2.1122 2.1122 2.1122 2.1122
C2 1.3181 2.6363 1.0954 1.0954 3.3463 3.3463
C3 1.3181 2.6363 3.3463 3.3463 1.0954 1.0954
H4 2.1122 1.0954 3.3463 1.8607 4.0143 4.0143
H5 2.1122 1.0954 3.3463 1.8607 4.0143 4.0143
H6 2.1122 3.3463 1.0954 4.0143 4.0143 1.8607
H7 2.1122 3.3463 1.0954 4.0143 4.0143 1.8607
Maximum atom distance is 4.0143Å 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 121.859 C1 C2 H5 121.859
C1 C3 H6 121.859 C1 C3 H7 121.859
H4 C2 H5 116.283 H6 C3 H7 116.283

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