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Geometry for C6H4O2 (parabenzoquinone) 1Ag D2H

1910171554
InChI=1S/C6H4O2/c7-5-1-2-6(8)4-3-5/h1-4H INChIKey=AZQWKYJCGOJGHM-UHFFFAOYSA-N

CBS-Q


Point group is D2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.4401   1.4401 0.0000 0.0000
C2 0.0000 0.0000 -1.4401   -1.4401 0.0000 0.0000
C3 0.0000 1.2720 0.6623   0.6623 1.2720 0.0000
C4 0.0000 -1.2720 0.6623   0.6623 -1.2720 0.0000
C5 0.0000 -1.2720 -0.6623   -0.6623 -1.2720 0.0000
C6 0.0000 1.2720 -0.6623   -0.6623 1.2720 0.0000
O7 0.0000 0.0000 2.6298   2.6298 0.0000 0.0000
O8 0.0000 0.0000 -2.6298   -2.6298 0.0000 0.0000
H9 0.0000 2.1774 1.2458   1.2458 2.1774 0.0000
H10 0.0000 -2.1774 1.2458   1.2458 -2.1774 0.0000
H11 0.0000 -2.1774 -1.2458   -1.2458 -2.1774 0.0000
H12 0.0000 2.1774 -1.2458   -1.2458 2.1774 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 O7 O8 H9 H10 H11 H12
C1 2.8802 1.4909 1.4909 2.4573 2.4573 1.1897 4.0699 2.1861 2.1861 3.4576 3.4576
C2 2.8802 2.4573 2.4573 1.4909 1.4909 4.0699 1.1897 3.4576 3.4576 2.1861 2.1861
C3 1.4909 2.4573 2.5440 2.8682 1.3246 2.3428 3.5293 1.0771 3.4984 3.9420 2.1120
C4 1.4909 2.4573 2.5440 1.3246 2.8682 2.3428 3.5293 3.4984 1.0771 2.1120 3.9420
C5 2.4573 1.4909 2.8682 1.3246 2.5440 3.5293 2.3428 3.9420 2.1120 1.0771 3.4984
C6 2.4573 1.4909 1.3246 2.8682 2.5440 3.5293 2.3428 2.1120 3.9420 3.4984 1.0771
O7 1.1897 4.0699 2.3428 2.3428 3.5293 3.5293 5.2596 2.5801 2.5801 4.4454 4.4454
O8 4.0699 1.1897 3.5293 3.5293 2.3428 2.3428 5.2596 4.4454 4.4454 2.5801 2.5801
H9 2.1861 3.4576 1.0771 3.4984 3.9420 2.1120 2.5801 4.4454 4.3549 5.0172 2.4915
H10 2.1861 3.4576 3.4984 1.0771 2.1120 3.9420 2.5801 4.4454 4.3549 2.4915 5.0172
H11 3.4576 2.1861 3.9420 2.1120 1.0771 3.4984 4.4454 2.5801 5.0172 2.4915 4.3549
H12 3.4576 2.1861 2.1120 3.9420 3.4984 1.0771 4.4454 2.5801 2.4915 5.0172 4.3549
Maximum atom distance is 5.2596Å between atoms O7 and O8.
picture of parabenzoquinone
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 C6 121.444 C1 C4 C5 121.444
C2 C5 C4 121.444 C2 C6 C3 121.444
C3 C1 C4 117.111 C3 C1 O7 121.444
C4 C1 O7 121.444 C5 C2 C6 117.111
C5 C2 O8 121.444 C6 C2 O8 121.444
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H9 115.758 C1 C4 H10 115.758
C2 C5 H11 115.758 C2 C6 H12 115.758
C3 C6 H12 122.797 C4 C5 H11 122.797
C5 C4 H10 122.797 C6 C3 H9 122.797

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