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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

PBE1PBE/6-311G*


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.1109   1.1109 0.0000 0.0000
C2 0.0000 0.0000 -1.8129   -1.8129 0.0000 0.0000
C3 0.0000 1.2504 0.3294   0.3294 1.2504 0.0000
C4 0.0000 -1.2504 0.3294   0.3294 -1.2504 0.0000
C5 0.0000 1.2507 -1.0068   -1.0068 1.2507 0.0000
C6 0.0000 -1.2507 -1.0068   -1.0068 -1.2507 0.0000
O7 0.0000 0.0000 2.3282   2.3282 0.0000 0.0000
H8 0.0000 2.1713 0.9047   0.9047 2.1713 0.0000
H9 0.0000 -2.1713 0.9047   0.9047 -2.1713 0.0000
H10 0.0000 2.1912 -1.5538   -1.5538 2.1912 0.0000
H11 0.0000 -2.1912 -1.5538   -1.5538 -2.1912 0.0000
H12 0.8654 0.0000 -2.4935   -2.4935 0.0000 0.8654
H13 -0.8654 0.0000 -2.4935   -2.4935 0.0000 -0.8654
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 O7 H8 H9 H10 H11 H12 H13
C1 2.9238 1.4745 1.4745 2.4595 2.4595 1.2173 2.1811 2.1811 3.4499 3.4499 3.7068 3.7068
C2 2.9238 2.4805 2.4805 1.4879 1.4879 4.1411 3.4784 3.4784 2.2065 2.2065 1.1010 1.1010
C3 1.4745 2.4805 2.5007 1.3363 2.8357 2.3577 1.0858 3.4697 2.1052 3.9231 3.2064 3.2064
C4 1.4745 2.4805 2.5007 2.8357 1.3363 2.3577 3.4697 1.0858 3.9231 2.1052 3.2064 3.2064
C5 2.4595 1.4879 1.3363 2.8357 2.5014 3.5619 2.1216 3.9197 1.0880 3.4851 2.1268 2.1268
C6 2.4595 1.4879 2.8357 1.3363 2.5014 3.5619 3.9197 2.1216 3.4851 1.0880 2.1268 2.1268
O7 1.2173 4.1411 2.3577 2.3577 3.5619 3.5619 2.5964 2.5964 4.4577 4.4577 4.8988 4.8988
H8 2.1811 3.4784 1.0858 3.4697 2.1216 3.9197 2.5964 4.3426 2.4585 5.0075 4.1244 4.1244
H9 2.1811 3.4784 3.4697 1.0858 3.9197 2.1216 2.5964 4.3426 5.0075 2.4585 4.1244 4.1244
H10 3.4499 2.2065 2.1052 3.9231 1.0880 3.4851 4.4577 2.4585 5.0075 4.3824 2.5364 2.5364
H11 3.4499 2.2065 3.9231 2.1052 3.4851 1.0880 4.4577 5.0075 2.4585 4.3824 2.5364 2.5364
H12 3.7068 1.1010 3.2064 3.2064 2.1268 2.1268 4.8988 4.1244 4.1244 2.5364 2.5364 1.7308
H13 3.7068 1.1010 3.2064 3.2064 2.1268 2.1268 4.8988 4.1244 4.1244 2.5364 2.5364 1.7308
Maximum atom distance is 5.0075Å 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 122.022 C1 C4 C6 122.022
C2 C5 C3 122.784 C2 C6 C4 122.784
C3 C1 C4 115.989 C3 C1 O7 122.006
C4 C1 O7 122.006 C5 C2 C6 114.401
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H8 116.006 C1 C4 H9 116.006
C2 C5 H10 117.020 C2 C6 H11 117.020
C3 C5 H10 120.196 C4 C6 H11 120.196
C5 C2 H12 109.565 C5 C2 H13 109.565
C5 C3 H8 121.972 C6 C2 H12 109.565
C6 C2 H13 109.565 C6 C4 H9 121.972
H12 C2 H13 103.630

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