return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

Geometry for CH2CCH2 (allene) 1A1 D2D

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

CBS-Q


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 1.2983   1.2983 0.0000 0.0000
C3 0.0000 0.0000 -1.2983   -1.2983 0.0000 0.0000
H4 0.0000 0.9228 1.8566   1.8566 0.9228 0.0000
H5 0.0000 -0.9228 1.8566   1.8566 -0.9228 0.0000
H6 0.9228 0.0000 -1.8566   -1.8566 0.0000 0.9228
H7 -0.9228 0.0000 -1.8566   -1.8566 0.0000 -0.9228
Atom - Atom Distances (Å)
  C1 C2 C3 H4 H5 H6 H7
C1 1.2983 1.2983 2.0733 2.0733 2.0733 2.0733
C2 1.2983 2.5966 1.0786 1.0786 3.2870 3.2870
C3 1.2983 2.5966 3.2870 3.2870 1.0786 1.0786
H4 2.0733 1.0786 3.2870 1.8457 3.9358 3.9358
H5 2.0733 1.0786 3.2870 1.8457 3.9358 3.9358
H6 2.0733 3.2870 1.0786 3.9358 3.9358 1.8457
H7 2.0733 3.2870 1.0786 3.9358 3.9358 1.8457
Maximum atom distance is 3.9358Å 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 121.172 C1 C2 H5 121.172
C1 C3 H6 121.172 C1 C3 H7 121.172
H4 C2 H5 117.656 H6 C3 H7 117.656

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