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

B3LYP/CEP-121G


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 1.3254   1.3254 0.0000 0.0000
C3 0.0000 0.0000 -1.3254   -1.3254 0.0000 0.0000
H4 0.0000 0.9294 1.8944   1.8944 0.9294 0.0000
H5 0.0000 -0.9294 1.8944   1.8944 -0.9294 0.0000
H6 0.9294 0.0000 -1.8944   -1.8944 0.0000 0.9294
H7 -0.9294 0.0000 -1.8944   -1.8944 0.0000 -0.9294
Atom - Atom Distances (Å)
  C1 C2 C3 H4 H5 H6 H7
C1 1.3254 1.3254 2.1101 2.1101 2.1101 2.1101
C2 1.3254 2.6508 1.0897 1.0897 3.3512 3.3512
C3 1.3254 2.6508 3.3512 3.3512 1.0897 1.0897
H4 2.1101 1.0897 3.3512 1.8588 4.0103 4.0103
H5 2.1101 1.0897 3.3512 1.8588 4.0103 4.0103
H6 2.1101 3.3512 1.0897 4.0103 4.0103 1.8588
H7 2.1101 3.3512 1.0897 4.0103 4.0103 1.8588
Maximum atom distance is 4.0103Å 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 121.475 C1 C2 H5 121.475
C1 C3 H6 121.475 C1 C3 H7 121.475
H4 C2 H5 117.050 H6 C3 H7 117.050

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