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Geometry for CH2CCH2 (allene) 1A1 D2D

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

PBE1PBE/aug-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 1.3093   1.3093 0.0000 0.0000
C3 0.0000 0.0000 -1.3093   -1.3093 0.0000 0.0000
H4 0.0000 0.9344 1.8729   1.8729 0.9300 -0.0902
H5 0.0000 -0.9344 1.8729   1.8729 -0.9300 0.0902
H6 0.9344 0.0000 -1.8729   -1.8729 0.0902 0.9300
H7 -0.9344 0.0000 -1.8729   -1.8729 -0.0902 -0.9300
Atom - Atom Distances (Å)
  C1 C2 C3 H4 H5 H6 H7
C1 1.3093 1.3093 2.0930 2.0930 2.0930 2.0930
C2 1.3093 2.6186 1.0912 1.0912 3.3165 3.3165
C3 1.3093 2.6186 3.3165 3.3165 1.0912 1.0912
H4 2.0930 1.0912 3.3165 1.8688 3.9720 3.9720
H5 2.0930 1.0912 3.3165 1.8688 3.9720 3.9720
H6 2.0930 3.3165 1.0912 3.9720 3.9720 1.8688
H7 2.0930 3.3165 1.0912 3.9720 3.9720 1.8688
Maximum atom distance is 3.9720Å 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 121.096 C1 C2 H5 121.096
C1 C3 H6 121.096 C1 C3 H7 121.096
H4 C2 H5 117.808 H6 C3 H7 117.808

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