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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

BLYP/STO-3G


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.1559   1.1559 0.0000 0.0000
C2 0.0000 0.0000 -1.8824   -1.8824 0.0000 0.0000
C3 0.0000 1.2896 0.3222   0.3222 1.2896 0.0000
C4 0.0000 -1.2896 0.3222   0.3222 -1.2896 0.0000
C5 0.0000 1.2892 -1.0378   -1.0378 1.2892 0.0000
C6 0.0000 -1.2892 -1.0378   -1.0378 -1.2892 0.0000
O7 0.0000 0.0000 2.4386   2.4386 0.0000 0.0000
H8 0.0000 2.2418 0.8886   0.8886 2.2418 0.0000
H9 0.0000 -2.2418 0.8886   0.8886 -2.2418 0.0000
H10 0.0000 2.2416 -1.6070   -1.6070 2.2416 0.0000
H11 0.0000 -2.2416 -1.6070   -1.6070 -2.2416 0.0000
H12 0.8894 0.0000 -2.5624   -2.5624 0.0000 0.8894
H13 -0.8894 0.0000 -2.5624   -2.5624 0.0000 -0.8894
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 O7 H8 H9 H10 H11 H12 H13
C1 3.0383 1.5357 1.5357 2.5445 2.5445 1.2827 2.2577 2.2577 3.5579 3.5579 3.8232 3.8232
C2 3.0383 2.5541 2.5541 1.5412 1.5412 4.3210 3.5644 3.5644 2.2585 2.2585 1.1195 1.1195
C3 1.5357 2.5541 2.5792 1.3600 2.9155 2.4784 1.1080 3.5766 2.1512 4.0238 3.2825 3.2825
C4 1.5357 2.5541 2.5792 2.9155 1.3600 2.4784 3.5766 1.1080 4.0238 2.1512 3.2825 3.2825
C5 2.5445 1.5412 1.3600 2.9155 2.5784 3.7078 2.1491 4.0224 1.1095 3.5764 2.1857 2.1857
C6 2.5445 1.5412 2.9155 1.3600 2.5784 3.7078 4.0224 2.1491 3.5764 1.1095 2.1857 2.1857
O7 1.2827 4.3210 2.4784 2.4784 3.7078 3.7078 2.7255 2.7255 4.6251 4.6251 5.0794 5.0794
H8 2.2577 3.5644 1.1080 3.5766 2.1491 4.0224 2.7255 4.4837 2.4956 5.1312 4.2103 4.2103
H9 2.2577 3.5644 3.5766 1.1080 4.0224 2.1491 2.7255 4.4837 5.1312 2.4956 4.2103 4.2103
H10 3.5579 2.2585 2.1512 4.0238 1.1095 3.5764 4.6251 2.4956 5.1312 4.4833 2.5940 2.5940
H11 3.5579 2.2585 4.0238 2.1512 3.5764 1.1095 4.6251 5.1312 2.4956 4.4833 2.5940 2.5940
H12 3.8232 1.1195 3.2825 3.2825 2.1857 2.1857 5.0794 4.2103 4.2103 2.5940 2.5940 1.7788
H13 3.8232 1.1195 3.2825 3.2825 2.1857 2.1857 5.0794 4.2103 4.2103 2.5940 2.5940 1.7788
Maximum atom distance is 5.1312Å 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 122.865 C1 C4 C6 122.865
C2 C5 C3 123.247 C2 C6 C4 123.247
C3 C1 C4 114.234 C3 C1 O7 122.883
C4 C1 O7 122.883 C5 C2 C6 113.541
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H8 116.368 C1 C4 H9 116.368
C2 C5 H10 115.910 C2 C6 H11 115.910
C3 C5 H10 120.843 C4 C6 H11 120.843
C5 C2 H12 109.441 C5 C2 H13 109.441
C5 C3 H8 120.766 C6 C2 H12 109.441
C6 C2 H13 109.441 C6 C4 H9 120.766
H12 C2 H13 105.202

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