return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

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

CBS-Q


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.1020   1.1020 0.0000 0.0000
C2 0.0000 0.0000 -1.8081   -1.8081 0.0000 0.0000
C3 0.0000 1.2590 0.3304   0.3304 1.2590 0.0000
C4 0.0000 -1.2590 0.3304   0.3304 -1.2590 0.0000
C5 0.0000 1.2564 -0.9917   -0.9917 1.2564 0.0000
C6 0.0000 -1.2564 -0.9917   -0.9917 -1.2564 0.0000
O7 0.0000 0.0000 2.2980   2.2980 0.0000 0.0000
H8 0.0000 2.1709 0.9017   0.9017 2.1709 0.0000
H9 0.0000 -2.1709 0.9017   0.9017 -2.1709 0.0000
H10 0.0000 2.1895 -1.5317   -1.5317 2.1895 0.0000
H11 0.0000 -2.1895 -1.5317   -1.5317 -2.1895 0.0000
H12 0.8644 0.0000 -2.4762   -2.4762 0.0000 0.8644
H13 -0.8644 0.0000 -2.4762   -2.4762 0.0000 -0.8644
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 O7 H8 H9 H10 H11 H12 H13
C1 2.9101 1.4766 1.4766 2.4417 2.4417 1.1960 2.1801 2.1801 3.4249 3.4249 3.6811 3.6811
C2 2.9101 2.4817 2.4817 1.4984 1.4984 4.1061 3.4722 3.4722 2.2069 2.2069 1.0924 1.0924
C3 1.4766 2.4817 2.5181 1.3221 2.8417 2.3359 1.0760 3.4771 2.0816 3.9191 3.1952 3.1952
C4 1.4766 2.4817 2.5181 2.8417 1.3221 2.3359 3.4771 1.0760 3.9191 2.0816 3.1952 3.1952
C5 2.4417 1.4984 1.3221 2.8417 2.5128 3.5214 2.1027 3.9155 1.0781 3.4879 2.1283 2.1283
C6 2.4417 1.4984 2.8417 1.3221 2.5128 3.5214 3.9155 2.1027 3.4879 1.0781 2.1283 2.1283
O7 1.1960 4.1061 2.3359 2.3359 3.5214 3.5214 2.5811 2.5811 4.4113 4.4113 4.8518 4.8518
H8 2.1801 3.4722 1.0760 3.4771 2.1027 3.9155 2.5811 4.3417 2.4335 4.9934 4.1073 4.1073
H9 2.1801 3.4722 3.4771 1.0760 3.9155 2.1027 2.5811 4.3417 4.9934 2.4335 4.1073 4.1073
H10 3.4249 2.2069 2.0816 3.9191 1.0781 3.4879 4.4113 2.4335 4.9934 4.3789 2.5363 2.5363
H11 3.4249 2.2069 3.9191 2.0816 3.4879 1.0781 4.4113 4.9934 2.4335 4.3789 2.5363 2.5363
H12 3.6811 1.0924 3.1952 3.1952 2.1283 2.1283 4.8518 4.1073 4.1073 2.5363 2.5363 1.7287
H13 3.6811 1.0924 3.1952 3.1952 2.1283 2.1283 4.8518 4.1073 4.1073 2.5363 2.5363 1.7287
Maximum atom distance is 4.9934Å 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 121.386 C1 C4 C6 121.386
C2 C5 C3 123.133 C2 C6 C4 123.133
C3 C1 C4 116.999 C3 C1 O7 121.500
C4 C1 O7 121.500 C5 C2 C6 113.963
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H8 116.430 C1 C4 H9 116.430
C2 C5 H10 116.922 C2 C6 H11 116.922
C3 C5 H10 119.945 C4 C6 H11 119.945
C5 C2 H12 109.465 C5 C2 H13 109.465
C5 C3 H8 122.184 C6 C2 H12 109.465
C6 C2 H13 109.465 C6 C4 H9 122.184
H12 C2 H13 104.600

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