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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/6-31G(2df,p)


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.1153   1.1153 0.0000 0.0000
C2 0.0000 0.0000 -1.8238   -1.8238 0.0000 0.0000
C3 0.0000 1.2580 0.3307   0.3307 1.2580 0.0000
C4 0.0000 -1.2580 0.3307   0.3307 -1.2580 0.0000
C5 0.0000 1.2562 -1.0053   -1.0053 1.2562 0.0000
C6 0.0000 -1.2562 -1.0053   -1.0053 -1.2562 0.0000
O7 0.0000 0.0000 2.3280   2.3280 0.0000 0.0000
H8 0.0000 2.1755 0.9068   0.9068 2.1755 0.0000
H9 0.0000 -2.1755 0.9068   0.9068 -2.1755 0.0000
H10 0.0000 2.1943 -1.5514   -1.5514 2.1943 0.0000
H11 0.0000 -2.1943 -1.5514   -1.5514 -2.1943 0.0000
H12 0.8690 0.0000 -2.4945   -2.4945 0.0000 0.8690
H13 -0.8690 0.0000 -2.4945   -2.4945 0.0000 -0.8690
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 O7 H8 H9 H10 H11 H12 H13
C1 2.9391 1.4827 1.4827 2.4648 2.4648 1.2127 2.1854 2.1854 3.4535 3.4535 3.7130 3.7130
C2 2.9391 2.4948 2.4948 1.4993 1.4993 4.1518 3.4912 3.4912 2.2112 2.2112 1.0978 1.0978
C3 1.4827 2.4948 2.5160 1.3360 2.8471 2.3605 1.0834 3.4815 2.1022 3.9321 3.2124 3.2124
C4 1.4827 2.4948 2.5160 2.8471 1.3360 2.3605 3.4815 1.0834 3.9321 2.1022 3.2124 3.2124
C5 2.4648 1.4993 1.3360 2.8471 2.5124 3.5622 2.1216 3.9284 1.0855 3.4935 2.1333 2.1333
C6 2.4648 1.4993 2.8471 1.3360 2.5124 3.5622 3.9284 2.1216 3.4935 1.0855 2.1333 2.1333
O7 1.2127 4.1518 2.3605 2.3605 3.5622 3.5622 2.5985 2.5985 4.4571 4.4571 4.9002 4.9002
H8 2.1854 3.4912 1.0834 3.4815 2.1216 3.9284 2.5985 4.3509 2.4583 5.0138 4.1300 4.1300
H9 2.1854 3.4912 3.4815 1.0834 3.9284 2.1216 2.5985 4.3509 5.0138 2.4583 4.1300 4.1300
H10 3.4535 2.2112 2.1022 3.9321 1.0855 3.4935 4.4571 2.4583 5.0138 4.3887 2.5416 2.5416
H11 3.4535 2.2112 3.9321 2.1022 3.4935 1.0855 4.4571 5.0138 2.4583 4.3887 2.5416 2.5416
H12 3.7130 1.0978 3.2124 3.2124 2.1333 2.1333 4.9002 4.1300 4.1300 2.5416 2.5416 1.7381
H13 3.7130 1.0978 3.2124 3.2124 2.1333 2.1333 4.9002 4.1300 4.1300 2.5416 2.5416 1.7381
Maximum atom distance is 5.0138Å 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 121.875 C1 C4 C6 121.875
C2 C5 C3 123.163 C2 C6 C4 123.163
C3 C1 C4 116.094 C3 C1 O7 121.953
C4 C1 O7 121.953 C5 C2 C6 113.830
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H8 115.919 C1 C4 H9 115.919
C2 C5 H10 116.710 C2 C6 H11 116.710
C3 C5 H10 120.126 C4 C6 H11 120.126
C5 C2 H12 109.483 C5 C2 H13 109.483
C5 C3 H8 122.207 C6 C2 H12 109.483
C6 C2 H13 109.483 C6 C4 H9 122.207
H12 C2 H13 104.679

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