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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

wB97X-D/aug-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 1.1128   1.1128 0.0000 0.0000
C2 0.0000 0.0000 -1.8145   -1.8145 0.0000 0.0000
C3 0.0000 1.2541 0.3269   0.3269 1.2541 0.0000
C4 0.0000 -1.2541 0.3269   0.3269 -1.2541 0.0000
C5 0.0000 1.2512 -1.0031   -1.0031 1.2512 0.0000
C6 0.0000 -1.2512 -1.0031   -1.0031 -1.2512 0.0000
O7 0.0000 0.0000 2.3243   2.3243 0.0000 0.0000
H8 0.0000 2.1724 0.8988   0.8988 2.1724 0.0000
H9 0.0000 -2.1724 0.8988   0.8988 -2.1724 0.0000
H10 0.0000 2.1866 -1.5508   -1.5508 2.1866 0.0000
H11 0.0000 -2.1866 -1.5508   -1.5508 -2.1866 0.0000
H12 0.8675 0.0000 -2.4827   -2.4827 0.0000 0.8675
H13 -0.8675 0.0000 -2.4827   -2.4827 0.0000 -0.8675
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 O7 H8 H9 H10 H11 H12 H13
C1 2.9272 1.4800 1.4800 2.4581 2.4581 1.2115 2.1829 2.1829 3.4462 3.4462 3.6986 3.6986
C2 2.9272 2.4815 2.4815 1.4912 1.4912 4.1388 3.4758 3.4758 2.2024 2.2024 1.0950 1.0950
C3 1.4800 2.4815 2.5082 1.3300 2.8364 2.3585 1.0819 3.4739 2.0965 3.9197 3.1967 3.1967
C4 1.4800 2.4815 2.5082 2.8364 1.3300 2.3585 3.4739 1.0819 3.9197 2.0965 3.1967 3.1967
C5 2.4581 1.4912 1.3300 2.8364 2.5024 3.5549 2.1133 3.9164 1.0840 3.4812 2.1230 2.1230
C6 2.4581 1.4912 2.8364 1.3300 2.5024 3.5549 3.9164 2.1133 3.4812 1.0840 2.1230 2.1230
O7 1.2115 4.1388 2.3585 2.3585 3.5549 3.5549 2.5984 2.5984 4.4495 4.4495 4.8847 4.8847
H8 2.1829 3.4758 1.0819 3.4739 2.1133 3.9164 2.5984 4.3448 2.4497 5.0002 4.1117 4.1117
H9 2.1829 3.4758 3.4739 1.0819 3.9164 2.1133 2.5984 4.3448 5.0002 2.4497 4.1117 4.1117
H10 3.4462 2.2024 2.0965 3.9197 1.0840 3.4812 4.4495 2.4497 5.0002 4.3732 2.5302 2.5302
H11 3.4462 2.2024 3.9197 2.0965 3.4812 1.0840 4.4495 5.0002 2.4497 4.3732 2.5302 2.5302
H12 3.6986 1.0950 3.1967 3.1967 2.1230 2.1230 4.8847 4.1117 4.1117 2.5302 2.5302 1.7349
H13 3.6986 1.0950 3.1967 3.1967 2.1230 2.1230 4.8847 4.1117 4.1117 2.5302 2.5302 1.7349
Maximum atom distance is 5.0002Å 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 121.950 C1 C4 C6 121.950
C2 C5 C3 123.087 C2 C6 C4 123.087
C3 C1 C4 115.851 C3 C1 O7 122.074
C4 C1 O7 122.074 C5 C2 C6 114.075
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H8 116.011 C1 C4 H9 116.011
C2 C5 H10 116.686 C2 C6 H11 116.686
C3 C5 H10 120.227 C4 C6 H11 120.227
C5 C2 H12 109.392 C5 C2 H13 109.392
C5 C3 H8 122.040 C6 C2 H12 109.392
C6 C2 H13 109.392 C6 C4 H9 122.040
H12 C2 H13 104.784

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