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Geometry for C6H6O (2,5-Cyclohexadienone) 1A1 C2V

1910171554
InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h2-5H,1H2 INChIKey=WGHKKEJHRMUKDK-UHFFFAOYSA-N

HF/SDD


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.1064   1.1064 0.0000 0.0000
C2 0.0000 0.0000 -1.8300   -1.8300 0.0000 0.0000
C3 0.0000 1.2610 0.3309   0.3309 1.2610 0.0000
C4 0.0000 -1.2610 0.3309   0.3309 -1.2610 0.0000
C5 0.0000 1.2595 -1.0057   -1.0057 1.2595 0.0000
C6 0.0000 -1.2595 -1.0057   -1.0057 -1.2595 0.0000
O7 0.0000 0.0000 2.3375   2.3375 0.0000 0.0000
H8 0.0000 2.1682 0.9018   0.9018 2.1682 0.0000
H9 0.0000 -2.1682 0.9018   0.9018 -2.1682 0.0000
H10 0.0000 2.1894 -1.5437   -1.5437 2.1894 0.0000
H11 0.0000 -2.1894 -1.5437   -1.5437 -2.1894 0.0000
H12 0.8653 0.0000 -2.4888   -2.4888 0.0000 0.8653
H13 -0.8653 0.0000 -2.4888   -2.4888 0.0000 -0.8653
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 O7 H8 H9 H10 H11 H12 H13
C1 2.9364 1.4803 1.4803 2.4591 2.4591 1.2311 2.1778 2.1778 3.4375 3.4375 3.6978 3.6978
C2 2.9364 2.5019 2.5019 1.5053 1.5053 4.1675 3.4877 3.4877 2.2081 2.2081 1.0875 1.0875
C3 1.4803 2.5019 2.5219 1.3366 2.8530 2.3699 1.0719 3.4764 2.0919 3.9267 3.2077 3.2077
C4 1.4803 2.5019 2.5219 2.8530 1.3366 2.3699 3.4764 1.0719 3.9267 2.0919 3.2077 3.2077
C5 2.4591 1.5053 1.3366 2.8530 2.5191 3.5726 2.1129 3.9227 1.0743 3.4907 2.1295 2.1295
C6 2.4591 1.5053 2.8530 1.3366 2.5191 3.5726 3.9227 2.1129 3.4907 1.0743 2.1295 2.1295
O7 1.2311 4.1675 2.3699 2.3699 3.5726 3.5726 2.6004 2.6004 4.4561 4.4561 4.9032 4.9032
H8 2.1778 3.4877 1.0719 3.4764 2.1129 3.9227 2.6004 4.3364 2.4456 4.9969 4.1166 4.1166
H9 2.1778 3.4877 3.4764 1.0719 3.9227 2.1129 2.6004 4.3364 4.9969 2.4456 4.1166 4.1166
H10 3.4375 2.2081 2.0919 3.9267 1.0743 3.4907 4.4561 2.4456 4.9969 4.3788 2.5368 2.5368
H11 3.4375 2.2081 3.9267 2.0919 3.4907 1.0743 4.4561 4.9969 2.4456 4.3788 2.5368 2.5368
H12 3.6978 1.0875 3.2077 3.2077 2.1295 2.1295 4.9032 4.1166 4.1166 2.5368 2.5368 1.7306
H13 3.6978 1.0875 3.2077 3.2077 2.1295 2.1295 4.9032 4.1166 4.1166 2.5368 2.5368 1.7306
Maximum atom distance is 4.9969Å between atoms H8 and H11.
picture of 2,5-Cyclohexadienone
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 C5 121.529 C1 C4 C6 121.529
C2 C5 C3 123.266 C2 C6 C4 123.266
C3 C1 C4 116.819 C3 C1 O7 121.591
C4 C1 O7 121.591 C5 C2 C6 113.592
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H8 116.226 C1 C4 H9 116.226
C2 C5 H10 116.743 C2 C6 H11 116.743
C3 C5 H10 119.991 C4 C6 H11 119.991
C5 C2 H12 109.373 C5 C2 H13 109.373
C5 C3 H8 122.245 C6 C2 H12 109.373
C6 C2 H13 109.373 C6 C4 H9 122.245
H12 C2 H13 105.438

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