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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

B1B95/cc-pVDZ


Point group is D2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.4413   1.4413 0.0000 0.0000
C2 0.0000 0.0000 -1.4413   -1.4413 0.0000 0.0000
C3 0.0000 1.2638 0.6701   0.6701 1.2638 0.0000
C4 0.0000 -1.2638 0.6701   0.6701 -1.2638 0.0000
C5 0.0000 -1.2638 -0.6701   -0.6701 -1.2638 0.0000
C6 0.0000 1.2638 -0.6701   -0.6701 1.2638 0.0000
O7 0.0000 0.0000 2.6599   2.6599 0.0000 0.0000
O8 0.0000 0.0000 -2.6599   -2.6599 0.0000 0.0000
H9 0.0000 2.1806 1.2613   1.2613 2.1806 0.0000
H10 0.0000 -2.1806 1.2613   1.2613 -2.1806 0.0000
H11 0.0000 -2.1806 -1.2613   -1.2613 -2.1806 0.0000
H12 0.0000 2.1806 -1.2613   -1.2613 2.1806 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 O7 O8 H9 H10 H11 H12
C1 2.8827 1.4805 1.4805 2.4607 2.4607 1.2186 4.1012 2.1880 2.1880 3.4727 3.4727
C2 2.8827 2.4607 2.4607 1.4805 1.4805 4.1012 1.2186 3.4727 3.4727 2.1880 2.1880
C3 1.4805 2.4607 2.5276 2.8609 1.3402 2.3573 3.5617 1.0909 3.4948 3.9490 2.1380
C4 1.4805 2.4607 2.5276 1.3402 2.8609 2.3573 3.5617 3.4948 1.0909 2.1380 3.9490
C5 2.4607 1.4805 2.8609 1.3402 2.5276 3.5617 2.3573 3.9490 2.1380 1.0909 3.4948
C6 2.4607 1.4805 1.3402 2.8609 2.5276 3.5617 2.3573 2.1380 3.9490 3.4948 1.0909
O7 1.2186 4.1012 2.3573 2.3573 3.5617 3.5617 5.3198 2.5906 2.5906 4.4868 4.4868
O8 4.1012 1.2186 3.5617 3.5617 2.3573 2.3573 5.3198 4.4868 4.4868 2.5906 2.5906
H9 2.1880 3.4727 1.0909 3.4948 3.9490 2.1380 2.5906 4.4868 4.3612 5.0382 2.5226
H10 2.1880 3.4727 3.4948 1.0909 2.1380 3.9490 2.5906 4.4868 4.3612 2.5226 5.0382
H11 3.4727 2.1880 3.9490 2.1380 1.0909 3.4948 4.4868 2.5906 5.0382 2.5226 4.3612
H12 3.4727 2.1880 2.1380 3.9490 3.4948 1.0909 4.4868 2.5906 2.5226 5.0382 4.3612
Maximum atom distance is 5.3198Å 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 121.394 C1 C4 C5 121.394
C2 C5 C4 121.394 C2 C6 C3 121.394
C3 C1 C4 117.212 C3 C1 O7 121.394
C4 C1 O7 121.394 C5 C2 C6 117.212
C5 C2 O8 121.394 C6 C2 O8 121.394
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H9 115.788 C1 C4 H10 115.788
C2 C5 H11 115.788 C2 C6 H12 115.788
C3 C6 H12 122.818 C4 C5 H11 122.818
C5 C4 H10 122.818 C6 C3 H9 122.818

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