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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

PM6


Point group is C2v
Atom Internal
x (Å) y (Å) z (Å)
C1 0.0000 0.0000 1.1196
C2 0.0000 0.0000 -1.8210
C3 0.0000 1.2603 0.3298
C4 0.0000 -1.2603 0.3298
C5 0.0000 1.2587 -1.0077
C6 0.0000 -1.2587 -1.0077
O7 0.0000 0.0000 2.3336
H8 0.0000 2.1749 0.9235
H9 0.0000 -2.1749 0.9235
H10 0.0000 2.1852 -1.5855
H11 0.0000 -2.1852 -1.5855
H12 0.8855 0.0000 -2.5003
H13 -0.8855 0.0000 -2.5003
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 O7 H8 H9 H10 H11 H12 H13
C1 2.9406 1.4874 1.4874 2.4718 2.4718 1.2140 2.1837 2.1837 3.4775 3.4775 3.7266 3.7266
C2 2.9406 2.4928 2.4928 1.4986 1.4986 4.1545 3.5018 3.5018 2.1979 2.1979 1.1160 1.1160
C3 1.4874 2.4928 2.5207 1.3375 2.8521 2.3672 1.0904 3.4862 2.1269 3.9421 3.2221 3.2221
C4 1.4874 2.4928 2.5207 2.8521 1.3375 2.3672 3.4862 1.0904 3.9421 2.1269 3.2221 3.2221
C5 2.4718 1.4986 1.3375 2.8521 2.5173 3.5705 2.1376 3.9394 1.0919 3.4920 2.1438 2.1438
C6 2.4718 1.4986 2.8521 1.3375 2.5173 3.5705 3.9394 2.1376 3.4920 1.0919 2.1438 2.1438
O7 1.2140 4.1545 2.3672 2.3672 3.5705 3.5705 2.5920 2.5920 4.4871 4.4871 4.9143 4.9143
H8 2.1837 3.5018 1.0904 3.4862 2.1376 3.9394 2.5920 4.3498 2.5090 5.0305 4.1517 4.1517
H9 2.1837 3.5018 3.4862 1.0904 3.9394 2.1376 2.5920 4.3498 5.0305 2.5090 4.1517 4.1517
H10 3.4775 2.1979 2.1269 3.9421 1.0919 3.4920 4.4871 2.5090 5.0305 4.3704 2.5291 2.5291
H11 3.4775 2.1979 3.9421 2.1269 3.4920 1.0919 4.4871 5.0305 2.5090 4.3704 2.5291 2.5291
H12 3.7266 1.1160 3.2221 3.2221 2.1438 2.1438 4.9143 4.1517 4.1517 2.5291 2.5291 1.7710
H13 3.7266 1.1160 3.2221 3.2221 2.1438 2.1438 4.9143 4.1517 4.1517 2.5291 2.5291 1.7710
Maximum atom distance is 5.0305Å 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 122.003 C1 C4 C6 122.003
C2 C5 C3 122.939 C2 C6 C4 122.939
C3 C1 C4 115.850 C3 C1 O7 122.075
C4 C1 O7 122.075 C5 C2 C6 114.265
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H8 114.932 C1 C4 H9 114.932
C2 C5 H10 115.185 C2 C6 H11 115.185
C3 C5 H10 121.875 C4 C6 H11 121.875
C5 C2 H12 109.289 C5 C2 H13 109.289
C5 C3 H8 123.065 C6 C2 H12 109.289
C6 C2 H13 109.289 C6 C4 H9 123.065
H12 C2 H13 105.013

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