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

CCD/3-21G*


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 1.3178   1.3178 0.0000 0.0000
C3 0.0000 0.0000 -1.3178   -1.3178 0.0000 0.0000
H4 0.0000 0.9266 1.8915   1.8915 0.9266 0.0000
H5 0.0000 -0.9266 1.8915   1.8915 -0.9266 0.0000
H6 0.9266 0.0000 -1.8915   -1.8915 0.0000 0.9266
H7 -0.9266 0.0000 -1.8915   -1.8915 0.0000 -0.9266
Atom - Atom Distances (Å)
  C1 C2 C3 H4 H5 H6 H7
C1 1.3178 1.3178 2.1063 2.1063 2.1063 2.1063
C2 1.3178 2.6357 1.0899 1.0899 3.3405 3.3405
C3 1.3178 2.6357 3.3405 3.3405 1.0899 1.0899
H4 2.1063 1.0899 3.3405 1.8533 4.0036 4.0036
H5 2.1063 1.0899 3.3405 1.8533 4.0036 4.0036
H6 2.1063 3.3405 1.0899 4.0036 4.0036 1.8533
H7 2.1063 3.3405 1.0899 4.0036 4.0036 1.8533
Maximum atom distance is 4.0036Å 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 121.762 C1 C2 H5 121.762
C1 C3 H6 121.762 C1 C3 H7 121.762
H4 C2 H5 116.477 H6 C3 H7 116.477

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