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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

CID/3-21G


Point group is D2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.4552   1.4552 0.0000 0.0000
C2 0.0000 0.0000 -1.4552   -1.4552 0.0000 0.0000
C3 0.0000 1.2638 0.6654   0.6654 1.2638 0.0000
C4 0.0000 -1.2638 0.6654   0.6654 -1.2638 0.0000
C5 0.0000 -1.2638 -0.6654   -0.6654 -1.2638 0.0000
C6 0.0000 1.2638 -0.6654   -0.6654 1.2638 0.0000
O7 0.0000 0.0000 2.6855   2.6855 0.0000 0.0000
O8 0.0000 0.0000 -2.6855   -2.6855 0.0000 0.0000
H9 0.0000 2.1767 1.2404   1.2404 2.1767 0.0000
H10 0.0000 -2.1767 1.2404   1.2404 -2.1767 0.0000
H11 0.0000 -2.1767 -1.2404   -1.2404 -2.1767 0.0000
H12 0.0000 2.1767 -1.2404   -1.2404 2.1767 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 O7 O8 H9 H10 H11 H12
C1 2.9105 1.4903 1.4903 2.4687 2.4687 1.2303 4.1408 2.1873 2.1873 3.4647 3.4647
C2 2.9105 2.4687 2.4687 1.4903 1.4903 4.1408 1.2303 3.4647 3.4647 2.1873 2.1873
C3 1.4903 2.4687 2.5277 2.8566 1.3308 2.3829 3.5813 1.0789 3.4883 3.9331 2.1131
C4 1.4903 2.4687 2.5277 1.3308 2.8566 2.3829 3.5813 3.4883 1.0789 2.1131 3.9331
C5 2.4687 1.4903 2.8566 1.3308 2.5277 3.5813 2.3829 3.9331 2.1131 1.0789 3.4883
C6 2.4687 1.4903 1.3308 2.8566 2.5277 3.5813 2.3829 2.1131 3.9331 3.4883 1.0789
O7 1.2303 4.1408 2.3829 2.3829 3.5813 3.5813 5.3711 2.6128 2.6128 4.4889 4.4889
O8 4.1408 1.2303 3.5813 3.5813 2.3829 2.3829 5.3711 4.4889 4.4889 2.6128 2.6128
H9 2.1873 3.4647 1.0789 3.4883 3.9331 2.1131 2.6128 4.4889 4.3534 5.0106 2.4807
H10 2.1873 3.4647 3.4883 1.0789 2.1131 3.9331 2.6128 4.4889 4.3534 2.4807 5.0106
H11 3.4647 2.1873 3.9331 2.1131 1.0789 3.4883 4.4889 2.6128 5.0106 2.4807 4.3534
H12 3.4647 2.1873 2.1131 3.9331 3.4883 1.0789 4.4889 2.6128 2.4807 5.0106 4.3534
Maximum atom distance is 5.3711Å 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 122.004 C1 C4 C5 122.004
C2 C5 C4 122.004 C2 C6 C3 122.004
C3 C1 C4 115.993 C3 C1 O7 122.004
C4 C1 O7 122.004 C5 C2 C6 115.993
C5 C2 O8 122.004 C6 C2 O8 122.004
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H9 115.793 C1 C4 H10 115.793
C2 C5 H11 115.793 C2 C6 H12 115.793
C3 C6 H12 122.203 C4 C5 H11 122.203
C5 C4 H10 122.203 C6 C3 H9 122.203

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