return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

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

PBEPBE/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 1.4535   1.4535 0.0000 0.0000
C2 0.0000 0.0000 -1.4535   -1.4535 0.0000 0.0000
C3 0.0000 1.2697 0.6777   0.6777 1.2697 0.0000
C4 0.0000 -1.2697 0.6777   0.6777 -1.2697 0.0000
C5 0.0000 -1.2697 -0.6777   -0.6777 -1.2697 0.0000
C6 0.0000 1.2697 -0.6777   -0.6777 1.2697 0.0000
O7 0.0000 0.0000 2.6898   2.6898 0.0000 0.0000
O8 0.0000 0.0000 -2.6898   -2.6898 0.0000 0.0000
H9 0.0000 2.1945 1.2747   1.2747 2.1945 0.0000
H10 0.0000 -2.1945 1.2747   1.2747 -2.1945 0.0000
H11 0.0000 -2.1945 -1.2747   -1.2747 -2.1945 0.0000
H12 0.0000 2.1945 -1.2747   -1.2747 2.1945 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 O7 O8 H9 H10 H11 H12
C1 2.9071 1.4880 1.4880 2.4808 2.4808 1.2362 4.1433 2.2018 2.2018 3.5013 3.5013
C2 2.9071 2.4808 2.4808 1.4880 1.4880 4.1433 1.2362 3.5013 3.5013 2.2018 2.2018
C3 1.4880 2.4808 2.5394 2.8784 1.3553 2.3792 3.5988 1.1008 3.5153 3.9765 2.1603
C4 1.4880 2.4808 2.5394 1.3553 2.8784 2.3792 3.5988 3.5153 1.1008 2.1603 3.9765
C5 2.4808 1.4880 2.8784 1.3553 2.5394 3.5988 2.3792 3.9765 2.1603 1.1008 3.5153
C6 2.4808 1.4880 1.3553 2.8784 2.5394 3.5988 2.3792 2.1603 3.9765 3.5153 1.1008
O7 1.2362 4.1433 2.3792 2.3792 3.5988 3.5988 5.3795 2.6112 2.6112 4.5313 4.5313
O8 4.1433 1.2362 3.5988 3.5988 2.3792 2.3792 5.3795 4.5313 4.5313 2.6112 2.6112
H9 2.2018 3.5013 1.1008 3.5153 3.9765 2.1603 2.6112 4.5313 4.3890 5.0757 2.5494
H10 2.2018 3.5013 3.5153 1.1008 2.1603 3.9765 2.6112 4.5313 4.3890 2.5494 5.0757
H11 3.5013 2.2018 3.9765 2.1603 1.1008 3.5153 4.5313 2.6112 5.0757 2.5494 4.3890
H12 3.5013 2.2018 2.1603 3.9765 3.5153 1.1008 4.5313 2.6112 2.5494 5.0757 4.3890
Maximum atom distance is 5.3795Å 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 121.428 C1 C4 C5 121.428
C2 C5 C4 121.428 C2 C6 C3 121.428
C3 C1 C4 117.144 C3 C1 O7 121.428
C4 C1 O7 121.428 C5 C2 C6 117.144
C5 C2 O8 121.428 C6 C2 O8 121.428
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H9 115.725 C1 C4 H10 115.725
C2 C5 H11 115.725 C2 C6 H12 115.725
C3 C6 H12 122.847 C4 C5 H11 122.847
C5 C4 H10 122.847 C6 C3 H9 122.847

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