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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

CCD/cc-pVTZ


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.1122   1.1122 0.0000 0.0000
C2 0.0000 0.0000 -1.8195   -1.8195 0.0000 0.0000
C3 0.0000 1.2567 0.3302   0.3302 1.2567 0.0000
C4 0.0000 -1.2567 0.3302   0.3302 -1.2567 0.0000
C5 0.0000 1.2541 -1.0048   -1.0048 1.2541 0.0000
C6 0.0000 -1.2541 -1.0048   -1.0048 -1.2541 0.0000
O7 0.0000 0.0000 2.3256   2.3256 0.0000 0.0000
H8 0.0000 2.1742 0.9011   0.9011 2.1742 0.0000
H9 0.0000 -2.1742 0.9011   0.9011 -2.1742 0.0000
H10 0.0000 2.1915 -1.5469   -1.5469 2.1915 0.0000
H11 0.0000 -2.1915 -1.5469   -1.5469 -2.1915 0.0000
H12 0.8677 0.0000 -2.4877   -2.4877 0.0000 0.8677
H13 -0.8677 0.0000 -2.4877   -2.4877 0.0000 -0.8677
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 O7 H8 H9 H10 H11 H12 H13
C1 2.9318 1.4801 1.4801 2.4606 2.4606 1.2134 2.1844 2.1844 3.4458 3.4458 3.7030 3.7030
C2 2.9318 2.4902 2.4902 1.4955 1.4955 4.1451 3.4827 3.4827 2.2084 2.2084 1.0951 1.0951
C3 1.4801 2.4902 2.5134 1.3350 2.8436 2.3581 1.0806 3.4781 2.0970 3.9260 3.2051 3.2051
C4 1.4801 2.4902 2.5134 2.8436 1.3350 2.3581 3.4781 1.0806 3.9260 2.0970 3.2051 3.2051
C5 2.4606 1.4955 1.3350 2.8436 2.5081 3.5587 2.1164 3.9224 1.0829 3.4879 2.1271 2.1271
C6 2.4606 1.4955 2.8436 1.3350 2.5081 3.5587 3.9224 2.1164 3.4879 1.0829 2.1271 2.1271
O7 1.2134 4.1451 2.3581 2.3581 3.5587 3.5587 2.5993 2.5993 4.4496 4.4496 4.8909 4.8909
H8 2.1844 3.4827 1.0806 3.4781 2.1164 3.9224 2.5993 4.3483 2.4481 5.0052 4.1187 4.1187
H9 2.1844 3.4827 3.4781 1.0806 3.9224 2.1164 2.5993 4.3483 5.0052 2.4481 4.1187 4.1187
H10 3.4458 2.2084 2.0970 3.9260 1.0829 3.4879 4.4496 2.4481 5.0052 4.3829 2.5378 2.5378
H11 3.4458 2.2084 3.9260 2.0970 3.4879 1.0829 4.4496 5.0052 2.4481 4.3829 2.5378 2.5378
H12 3.7030 1.0951 3.2051 3.2051 2.1271 2.1271 4.8909 4.1187 4.1187 2.5378 2.5378 1.7354
H13 3.7030 1.0951 3.2051 3.2051 2.1271 2.1271 4.8909 4.1187 4.1187 2.5378 2.5378 1.7354
Maximum atom distance is 5.0052Å 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 121.778 C1 C4 C6 121.778
C2 C5 C3 123.126 C2 C6 C4 123.126
C3 C1 C4 116.217 C3 C1 O7 121.892
C4 C1 O7 121.892 C5 C2 C6 113.976
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H8 116.216 C1 C4 H9 116.216
C2 C5 H10 116.946 C2 C6 H11 116.946
C3 C5 H10 119.928 C4 C6 H11 119.928
C5 C2 H12 109.415 C5 C2 H13 109.415
C5 C3 H8 122.006 C6 C2 H12 109.415
C6 C2 H13 109.415 C6 C4 H9 122.006
H12 C2 H13 104.804

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