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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

MP3/6-31G*


Point group is D2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.4414   1.4414 0.0000 0.0000
C2 0.0000 0.0000 -1.4414   -1.4414 0.0000 0.0000
C3 0.0000 1.2720 0.6712   0.6712 1.2720 0.0000
C4 0.0000 -1.2720 0.6712   0.6712 -1.2720 0.0000
C5 0.0000 -1.2720 -0.6712   -0.6712 -1.2720 0.0000
C6 0.0000 1.2720 -0.6712   -0.6712 1.2720 0.0000
O7 0.0000 0.0000 2.6624   2.6624 0.0000 0.0000
O8 0.0000 0.0000 -2.6624   -2.6624 0.0000 0.0000
H9 0.0000 2.1852 1.2589   1.2589 2.1852 0.0000
H10 0.0000 -2.1852 1.2589   1.2589 -2.1852 0.0000
H11 0.0000 -2.1852 -1.2589   -1.2589 -2.1852 0.0000
H12 0.0000 2.1852 -1.2589   -1.2589 2.1852 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 O7 O8 H9 H10 H11 H12
C1 2.8829 1.4871 1.4871 2.4660 2.4660 1.2209 4.1038 2.1928 2.1928 3.4737 3.4737
C2 2.8829 2.4660 2.4660 1.4871 1.4871 4.1038 1.2209 3.4737 3.4737 2.1928 2.1928
C3 1.4871 2.4660 2.5441 2.8765 1.3424 2.3628 3.5680 1.0859 3.5068 3.9595 2.1352
C4 1.4871 2.4660 2.5441 1.3424 2.8765 2.3628 3.5680 3.5068 1.0859 2.1352 3.9595
C5 2.4660 1.4871 2.8765 1.3424 2.5441 3.5680 2.3628 3.9595 2.1352 1.0859 3.5068
C6 2.4660 1.4871 1.3424 2.8765 2.5441 3.5680 2.3628 2.1352 3.9595 3.5068 1.0859
O7 1.2209 4.1038 2.3628 2.3628 3.5680 3.5680 5.3247 2.5970 2.5970 4.4890 4.4890
O8 4.1038 1.2209 3.5680 3.5680 2.3628 2.3628 5.3247 4.4890 4.4890 2.5970 2.5970
H9 2.1928 3.4737 1.0859 3.5068 3.9595 2.1352 2.5970 4.4890 4.3704 5.0438 2.5178
H10 2.1928 3.4737 3.5068 1.0859 2.1352 3.9595 2.5970 4.4890 4.3704 2.5178 5.0438
H11 3.4737 2.1928 3.9595 2.1352 1.0859 3.5068 4.4890 2.5970 5.0438 2.5178 4.3704
H12 3.4737 2.1928 2.1352 3.9595 3.5068 1.0859 4.4890 2.5970 2.5178 5.0438 4.3704
Maximum atom distance is 5.3247Å 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 121.196 C1 C4 C5 121.196
C2 C5 C4 121.196 C2 C6 C3 121.196
C3 C1 C4 117.608 C3 C1 O7 121.196
C4 C1 O7 121.196 C5 C2 C6 117.608
C5 C2 O8 121.196 C6 C2 O8 121.196
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H9 116.037 C1 C4 H10 116.037
C2 C5 H11 116.037 C2 C6 H12 116.037
C3 C6 H12 122.767 C4 C5 H11 122.767
C5 C4 H10 122.767 C6 C3 H9 122.767

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