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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

CID/6-31G*


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.1064   1.1064 0.0000 0.0000
C2 0.0000 0.0000 -1.8148   -1.8148 0.0000 0.0000
C3 0.0000 1.2554 0.3289   0.3289 1.2554 0.0000
C4 0.0000 -1.2554 0.3289   0.3289 -1.2554 0.0000
C5 0.0000 1.2522 -0.9998   -0.9998 1.2522 0.0000
C6 0.0000 -1.2522 -0.9998   -0.9998 -1.2522 0.0000
O7 0.0000 0.0000 2.3186   2.3186 0.0000 0.0000
H8 0.0000 2.1694 0.9025   0.9025 2.1694 0.0000
H9 0.0000 -2.1694 0.9025   0.9025 -2.1694 0.0000
H10 0.0000 2.1868 -1.5438   -1.5438 2.1868 0.0000
H11 0.0000 -2.1868 -1.5438   -1.5438 -2.1868 0.0000
H12 0.8659 0.0000 -2.4826   -2.4826 0.0000 0.8659
H13 -0.8659 0.0000 -2.4826   -2.4826 0.0000 -0.8659
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 O7 H8 H9 H10 H11 H12 H13
C1 2.9213 1.4766 1.4766 2.4504 2.4504 1.2122 2.1789 2.1789 3.4359 3.4359 3.6920 3.6920
C2 2.9213 2.4843 2.4843 1.4941 1.4941 4.1335 3.4771 3.4771 2.2035 2.2035 1.0935 1.0935
C3 1.4766 2.4843 2.5108 1.3288 2.8379 2.3526 1.0790 3.4724 2.0915 3.9186 3.1985 3.1985
C4 1.4766 2.4843 2.5108 2.8379 1.3288 2.3526 3.4724 1.0790 3.9186 2.0915 3.1985 3.1985
C5 2.4504 1.4941 1.3288 2.8379 2.5044 3.5469 2.1119 3.9148 1.0814 3.4817 2.1252 2.1252
C6 2.4504 1.4941 2.8379 1.3288 2.5044 3.5469 3.9148 2.1119 3.4817 1.0814 2.1252 2.1252
O7 1.2122 4.1335 2.3526 2.3526 3.5469 3.5469 2.5907 2.5907 4.4385 4.4385 4.8787 4.8787
H8 2.1789 3.4771 1.0790 3.4724 2.1119 3.9148 2.5907 4.3387 2.4463 4.9960 4.1128 4.1128
H9 2.1789 3.4771 3.4724 1.0790 3.9148 2.1119 2.5907 4.3387 4.9960 2.4463 4.1128 4.1128
H10 3.4359 2.2035 2.0915 3.9186 1.0814 3.4817 4.4385 2.4463 4.9960 4.3736 2.5325 2.5325
H11 3.4359 2.2035 3.9186 2.0915 3.4817 1.0814 4.4385 4.9960 2.4463 4.3736 2.5325 2.5325
H12 3.6920 1.0935 3.1985 3.1985 2.1252 2.1252 4.8787 4.1128 4.1128 2.5325 2.5325 1.7318
H13 3.6920 1.0935 3.1985 3.1985 2.1252 2.1252 4.8787 4.1128 4.1128 2.5325 2.5325 1.7318
Maximum atom distance is 4.9960Å 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 121.634 C1 C4 C6 121.634
C2 C5 C3 123.196 C2 C6 C4 123.196
C3 C1 C4 116.457 C3 C1 O7 121.771
C4 C1 O7 121.771 C5 C2 C6 113.883
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H8 116.119 C1 C4 H9 116.119
C2 C5 H10 116.743 C2 C6 H11 116.743
C3 C5 H10 120.061 C4 C6 H11 120.061
C5 C2 H12 109.459 C5 C2 H13 109.459
C5 C3 H8 122.247 C6 C2 H12 109.459
C6 C2 H13 109.459 C6 C4 H9 122.247
H12 C2 H13 104.722

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