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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/LANL2DZ


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.1065   1.1065 0.0000 0.0000
C2 0.0000 0.0000 -1.8303   -1.8303 0.0000 0.0000
C3 0.0000 1.2610 0.3311   0.3311 1.2610 0.0000
C4 0.0000 -1.2610 0.3311   0.3311 -1.2610 0.0000
C5 0.0000 1.2597 -1.0059   -1.0059 1.2597 0.0000
C6 0.0000 -1.2597 -1.0059   -1.0059 -1.2597 0.0000
O7 0.0000 0.0000 2.3377   2.3377 0.0000 0.0000
H8 0.0000 2.1683 0.9019   0.9019 2.1683 0.0000
H9 0.0000 -2.1683 0.9019   0.9019 -2.1683 0.0000
H10 0.0000 2.1896 -1.5437   -1.5437 2.1896 0.0000
H11 0.0000 -2.1896 -1.5437   -1.5437 -2.1896 0.0000
H12 0.8653 0.0000 -2.4890   -2.4890 0.0000 0.8653
H13 -0.8653 0.0000 -2.4890   -2.4890 0.0000 -0.8653
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 O7 H8 H9 H10 H11 H12 H13
C1 2.9368 1.4803 1.4803 2.4594 2.4594 1.2313 2.1779 2.1779 3.4377 3.4377 3.6981 3.6981
C2 2.9368 2.5024 2.5024 1.5055 1.5055 4.1680 3.4880 3.4880 2.2083 2.2083 1.0875 1.0875
C3 1.4803 2.5024 2.5220 1.3369 2.8533 2.3700 1.0719 3.4765 2.0922 3.9271 3.2081 3.2081
C4 1.4803 2.5024 2.5220 2.8533 1.3369 2.3700 3.4765 1.0719 3.9271 2.0922 3.2081 3.2081
C5 2.4594 1.5055 1.3369 2.8533 2.5193 3.5730 2.1131 3.9231 1.0743 3.4910 2.1296 2.1296
C6 2.4594 1.5055 2.8533 1.3369 2.5193 3.5730 3.9231 2.1131 3.4910 1.0743 2.1296 2.1296
O7 1.2313 4.1680 2.3700 2.3700 3.5730 3.5730 2.6006 2.6006 4.4564 4.4564 4.9037 4.9037
H8 2.1779 3.4880 1.0719 3.4765 2.1131 3.9231 2.6006 4.3366 2.4457 4.9972 4.1169 4.1169
H9 2.1779 3.4880 3.4765 1.0719 3.9231 2.1131 2.6006 4.3366 4.9972 2.4457 4.1169 4.1169
H10 3.4377 2.2083 2.0922 3.9271 1.0743 3.4910 4.4564 2.4457 4.9972 4.3792 2.5371 2.5371
H11 3.4377 2.2083 3.9271 2.0922 3.4910 1.0743 4.4564 4.9972 2.4457 4.3792 2.5371 2.5371
H12 3.6981 1.0875 3.2081 3.2081 2.1296 2.1296 4.9037 4.1169 4.1169 2.5371 2.5371 1.7306
H13 3.6981 1.0875 3.2081 3.2081 2.1296 2.1296 4.9037 4.1169 4.1169 2.5371 2.5371 1.7306
Maximum atom distance is 4.9972Å 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 121.528 C1 C4 C6 121.528
C2 C5 C3 123.263 C2 C6 C4 123.263
C3 C1 C4 116.828 C3 C1 O7 121.586
C4 C1 O7 121.586 C5 C2 C6 113.590
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H8 116.238 C1 C4 H9 116.238
C2 C5 H10 116.752 C2 C6 H11 116.752
C3 C5 H10 119.986 C4 C6 H11 119.986
C5 C2 H12 109.373 C5 C2 H13 109.373
C5 C3 H8 122.234 C6 C2 H12 109.373
C6 C2 H13 109.373 C6 C4 H9 122.234
H12 C2 H13 105.439

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