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Geometry for H2CCCCH2 (Butatriene) 1Ag D2H

1910171554
InChI=1S/C4H4/c1-3-4-2/h1-2H2 INChIKey=WHVXVDDUYCELKP-UHFFFAOYSA-N

PBEPBE/6-311G**


Point group is D2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.6361   0.6361 0.0000 0.0000
C2 0.0000 0.0000 -0.6361   -0.6361 0.0000 0.0000
C3 0.0000 0.0000 1.9585   1.9585 0.0000 0.0000
C4 0.0000 0.0000 -1.9585   -1.9585 0.0000 0.0000
H5 0.0000 0.9333 2.5298   2.5298 0.9333 0.0000
H6 0.0000 -0.9333 2.5298   2.5298 -0.9333 0.0000
H7 0.0000 0.9333 -2.5298   -2.5298 0.9333 0.0000
H8 0.0000 -0.9333 -2.5298   -2.5298 -0.9333 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8
C1 1.2723 1.3224 2.5947 2.1111 2.1111 3.3006 3.3006
C2 1.2723 2.5947 1.3224 3.3006 3.3006 2.1111 2.1111
C3 1.3224 2.5947 3.9171 1.0942 1.0942 4.5843 4.5843
C4 2.5947 1.3224 3.9171 4.5843 4.5843 1.0942 1.0942
H5 2.1111 3.3006 1.0942 4.5843 1.8666 5.0596 5.3929
H6 2.1111 3.3006 1.0942 4.5843 1.8666 5.3929 5.0596
H7 3.3006 2.1111 4.5843 1.0942 5.0596 5.3929 1.8666
H8 3.3006 2.1111 4.5843 1.0942 5.3929 5.0596 1.8666
Maximum atom distance is 5.3929Å between atoms H5 and H8.
picture of Butatriene
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C4 180.000 C2 C1 C3 180.000
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H5 121.470 C1 C3 H6 121.470
C2 C4 H7 121.470 C2 C4 H8 121.470
H5 C3 H6 117.059 H7 C4 H8 117.059

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