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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

PBE1PBE/cc-pVTZ


Point group is D2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.6638 0.7831   0.7831 0.6638 0.0000
C2 0.0000 0.6638 -0.7831   -0.7831 0.6638 0.0000
C3 0.0000 -0.6638 0.7831   0.7831 -0.6638 0.0000
C4 0.0000 -0.6638 -0.7831   -0.7831 -0.6638 0.0000
H5 0.0000 1.4292 1.5458   1.5458 1.4292 0.0000
H6 0.0000 1.4292 -1.5458   -1.5458 1.4292 0.0000
H7 0.0000 -1.4292 1.5458   1.5458 -1.4292 0.0000
H8 0.0000 -1.4292 -1.5458   -1.5458 -1.4292 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8
C1 1.5662 1.3275 2.0531 1.0806 2.4514 2.2276 3.1312
C2 1.5662 2.0531 1.3275 2.4514 1.0806 3.1312 2.2276
C3 1.3275 2.0531 1.5662 2.2276 3.1312 1.0806 2.4514
C4 2.0531 1.3275 1.5662 3.1312 2.2276 2.4514 1.0806
H5 1.0806 2.4514 2.2276 3.1312 3.0915 2.8584 4.2105
H6 2.4514 1.0806 3.1312 2.2276 3.0915 4.2105 2.8584
H7 2.2276 3.1312 1.0806 2.4514 2.8584 4.2105 3.0915
H8 3.1312 2.2276 2.4514 1.0806 4.2105 2.8584 3.0915
Maximum atom distance is 4.2105Å 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 134.896 C1 C3 H7 135.104
C2 C1 H5 134.896 C3 C1 H5 135.104
C4 C2 H6 135.104 C4 C3 H7 134.896

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