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Geometry for CH2CCH2 (allene) 1A1 D2D

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

mPW1PW91/6-31+G**


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 1.3063   1.3063 0.0000 0.0000
C3 0.0000 0.0000 -1.3063   -1.3063 0.0000 0.0000
H4 0.0000 0.9291 1.8682   1.8682 0.5903 0.7174
H5 0.0000 -0.9291 1.8682   1.8682 -0.5903 -0.7174
H6 0.9291 0.0000 -1.8682   -1.8682 0.7174 -0.5903
H7 -0.9291 0.0000 -1.8682   -1.8682 -0.7174 0.5903
Atom - Atom Distances (Å)
  C1 C2 C3 H4 H5 H6 H7
C1 1.3063 1.3063 2.0864 2.0864 2.0864 2.0864
C2 1.3063 2.6127 1.0857 1.0857 3.3077 3.3077
C3 1.3063 2.6127 3.3077 3.3077 1.0857 1.0857
H4 2.0864 1.0857 3.3077 1.8581 3.9606 3.9606
H5 2.0864 1.0857 3.3077 1.8581 3.9606 3.9606
H6 2.0864 3.3077 1.0857 3.9606 3.9606 1.8581
H7 2.0864 3.3077 1.0857 3.9606 3.9606 1.8581
Maximum atom distance is 3.9606Å 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 121.162 C1 C2 H5 121.162
C1 C3 H6 121.162 C1 C3 H7 121.162
H4 C2 H5 117.675 H6 C3 H7 117.675

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