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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

HSEh1PBE/6-31+G**


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.1083   1.1083 0.0000 0.0000
C2 0.0000 0.0000 -1.8164   -1.8164 0.0000 0.0000
C3 0.0000 1.2532 0.3317   0.3317 1.2532 0.0000
C4 0.0000 -1.2532 0.3317   0.3317 -1.2532 0.0000
C5 0.0000 1.2527 -1.0098   -1.0098 1.2527 0.0000
C6 0.0000 -1.2527 -1.0098   -1.0098 -1.2527 0.0000
O7 0.0000 0.0000 2.3345   2.3345 0.0000 0.0000
H8 0.0000 2.1742 0.9075   0.9075 2.1742 0.0000
H9 0.0000 -2.1742 0.9075   0.9075 -2.1742 0.0000
H10 0.0000 2.1938 -1.5567   -1.5567 2.1938 0.0000
H11 0.0000 -2.1938 -1.5567   -1.5567 -2.1938 0.0000
H12 0.8673 0.0000 -2.4960   -2.4960 0.0000 0.8673
H13 -0.8673 0.0000 -2.4960   -2.4960 0.0000 -0.8673
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 O7 H8 H9 H10 H11 H12 H13
C1 2.9247 1.4743 1.4743 2.4608 2.4608 1.2262 2.1834 2.1834 3.4518 3.4518 3.7072 3.7072
C2 2.9247 2.4869 2.4869 1.4900 1.4900 4.1509 3.4852 3.4852 2.2091 2.2091 1.1018 1.1018
C3 1.4743 2.4869 2.5064 1.3415 2.8424 2.3626 1.0862 3.4754 2.1096 3.9303 3.2123 3.2123
C4 1.4743 2.4869 2.5064 2.8424 1.3415 2.3626 3.4754 1.0862 3.9303 2.1096 3.2123 3.2123
C5 2.4608 1.4900 1.3415 2.8424 2.5055 3.5712 2.1273 3.9268 1.0884 3.4896 2.1285 2.1285
C6 2.4608 1.4900 2.8424 1.3415 2.5055 3.5712 3.9268 2.1273 3.4896 1.0884 2.1285 2.1285
O7 1.2262 4.1509 2.3626 2.3626 3.5712 3.5712 2.6006 2.6006 4.4670 4.4670 4.9078 4.9078
H8 2.1834 3.4852 1.0862 3.4754 2.1273 3.9268 2.6006 4.3484 2.4643 5.0151 4.1308 4.1308
H9 2.1834 3.4852 3.4754 1.0862 3.9268 2.1273 2.6006 4.3484 5.0151 2.4643 4.1308 4.1308
H10 3.4518 2.2091 2.1096 3.9303 1.0884 3.4896 4.4670 2.4643 5.0151 4.3875 2.5391 2.5391
H11 3.4518 2.2091 3.9303 2.1096 3.4896 1.0884 4.4670 5.0151 2.4643 4.3875 2.5391 2.5391
H12 3.7072 1.1018 3.2123 3.2123 2.1285 2.1285 4.9078 4.1308 4.1308 2.5391 2.5391 1.7345
H13 3.7072 1.1018 3.2123 3.2123 2.1285 2.1285 4.9078 4.1308 4.1308 2.5391 2.5391 1.7345
Maximum atom distance is 5.0151Å 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 121.767 C1 C4 C6 121.767
C2 C5 C3 122.797 C2 C6 C4 122.797
C3 C1 C4 116.426 C3 C1 O7 121.787
C4 C1 O7 121.787 C5 C2 C6 114.447
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H8 116.196 C1 C4 H9 116.196
C2 C5 H10 117.060 C2 C6 H11 117.060
C3 C5 H10 120.143 C4 C6 H11 120.143
C5 C2 H12 109.507 C5 C2 H13 109.507
C5 C3 H8 122.037 C6 C2 H12 109.507
C6 C2 H13 109.507 C6 C4 H9 122.037
H12 C2 H13 103.832

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