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Geometry for C4H4 (cyclobutadiene) 1Ag D2H

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

HF/STO-3G


Point group is D2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.6565 0.7846   0.7846 0.6565 0.0000
C2 0.0000 0.6565 -0.7846   -0.7846 0.6565 0.0000
C3 0.0000 -0.6565 0.7846   0.7846 -0.6565 0.0000
C4 0.0000 -0.6565 -0.7846   -0.7846 -0.6565 0.0000
H5 0.0000 1.4362 1.5336   1.5336 1.4362 0.0000
H6 0.0000 1.4362 -1.5336   -1.5336 1.4362 0.0000
H7 0.0000 -1.4362 1.5336   1.5336 -1.4362 0.0000
H8 0.0000 -1.4362 -1.5336   -1.5336 -1.4362 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8
C1 1.5692 1.3129 2.0460 1.0811 2.4458 2.2226 3.1230
C2 1.5692 2.0460 1.3129 2.4458 1.0811 3.1230 2.2226
C3 1.3129 2.0460 1.5692 2.2226 3.1230 1.0811 2.4458
C4 2.0460 1.3129 1.5692 3.1230 2.2226 2.4458 1.0811
H5 1.0811 2.4458 2.2226 3.1230 3.0671 2.8723 4.2021
H6 2.4458 1.0811 3.1230 2.2226 3.0671 4.2021 2.8723
H7 2.2226 3.1230 1.0811 2.4458 2.8723 4.2021 3.0671
H8 3.1230 2.2226 2.4458 1.0811 4.2021 2.8723 3.0671
Maximum atom distance is 4.2021Å between atoms H5 and H8.
picture of cyclobutadiene
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C4 90.000 C1 C3 C4 90.000
C2 C1 C3 90.000 C2 C4 C3 90.000
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H6 133.849 C1 C3 H7 136.151
C2 C1 H5 133.849 C3 C1 H5 136.151
C4 C2 H6 136.151 C4 C3 H7 133.849

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