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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

MP2=FULL/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 1.1500   1.1500 0.0000 0.0000
C2 0.0000 0.0000 -1.8787   -1.8787 0.0000 0.0000
C3 0.0000 1.2877 0.3231   0.3231 1.2877 0.0000
C4 0.0000 -1.2877 0.3231   0.3231 -1.2877 0.0000
C5 0.0000 1.2838 -1.0321   -1.0321 1.2838 0.0000
C6 0.0000 -1.2838 -1.0321   -1.0321 -1.2838 0.0000
O7 0.0000 0.0000 2.4240   2.4240 0.0000 0.0000
H8 0.0000 2.2372 0.8824   0.8824 2.2372 0.0000
H9 0.0000 -2.2372 0.8824   0.8824 -2.2372 0.0000
H10 0.0000 2.2359 -1.5891   -1.5891 2.2359 0.0000
H11 0.0000 -2.2359 -1.5891   -1.5891 -2.2359 0.0000
H12 0.8861 0.0000 -2.5489   -2.5489 0.0000 0.8861
H13 -0.8861 0.0000 -2.5489   -2.5489 0.0000 -0.8861
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 O7 H8 H9 H10 H11 H12 H13
C1 3.0287 1.5304 1.5304 2.5318 2.5318 1.2740 2.2531 2.2531 3.5358 3.5358 3.8036 3.8036
C2 3.0287 2.5507 2.5507 1.5378 1.5378 4.3026 3.5536 3.5536 2.2545 2.2545 1.1111 1.1111
C3 1.5304 2.5507 2.5755 1.3553 2.9068 2.4641 1.1019 3.5690 2.1344 4.0090 3.2698 3.2698
C4 1.5304 2.5507 2.5755 2.9068 1.3553 2.4641 3.5690 1.1019 4.0090 2.1344 3.2698 3.2698
C5 2.5318 1.5378 1.3553 2.9068 2.5677 3.6869 2.1387 4.0078 1.1030 3.5635 2.1758 2.1758
C6 2.5318 1.5378 2.9068 1.3553 2.5677 3.6869 4.0078 2.1387 3.5635 1.1030 2.1758 2.1758
O7 1.2740 4.3026 2.4641 2.4641 3.6869 3.6869 2.7169 2.7169 4.5939 4.5939 5.0512 5.0512
H8 2.2531 3.5536 1.1019 3.5690 2.1387 4.0078 2.7169 4.4743 2.4715 5.1104 4.1909 4.1909
H9 2.2531 3.5536 3.5690 1.1019 4.0078 2.1387 2.7169 4.4743 5.1104 2.4715 4.1909 4.1909
H10 3.5358 2.2545 2.1344 4.0090 1.1030 3.5635 4.5939 2.4715 5.1104 4.4717 2.5895 2.5895
H11 3.5358 2.2545 4.0090 2.1344 3.5635 1.1030 4.5939 5.1104 2.4715 4.4717 2.5895 2.5895
H12 3.8036 1.1111 3.2698 3.2698 2.1758 2.1758 5.0512 4.1909 4.1909 2.5895 2.5895 1.7723
H13 3.8036 1.1111 3.2698 3.2698 2.1758 2.1758 5.0512 4.1909 4.1909 2.5895 2.5895 1.7723
Maximum atom distance is 5.1104Å 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 122.541 C1 C4 C6 122.541
C2 C5 C3 123.564 C2 C6 C4 123.564
C3 C1 C4 114.587 C3 C1 O7 122.706
C4 C1 O7 122.706 C5 C2 C6 113.201
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H8 116.794 C1 C4 H9 116.794
C2 C5 H10 116.271 C2 C6 H11 116.271
C3 C5 H10 120.164 C4 C6 H11 120.164
C5 C2 H12 109.394 C5 C2 H13 109.394
C5 C3 H8 120.665 C6 C2 H12 109.394
C6 C2 H13 109.394 C6 C4 H9 120.665
H12 C2 H13 105.795

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