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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

PBEPBE/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 1.1487   1.1487 0.0000 0.0000
C2 0.0000 0.0000 -1.8700   -1.8700 0.0000 0.0000
C3 0.0000 1.2787 0.3213   0.3213 1.2787 0.0000
C4 0.0000 -1.2787 0.3213   0.3213 -1.2787 0.0000
C5 0.0000 1.2784 -1.0336   -1.0336 1.2784 0.0000
C6 0.0000 -1.2784 -1.0336   -1.0336 -1.2784 0.0000
O7 0.0000 0.0000 2.4258   2.4258 0.0000 0.0000
H8 0.0000 2.2295 0.8856   0.8856 2.2295 0.0000
H9 0.0000 -2.2295 0.8856   0.8856 -2.2295 0.0000
H10 0.0000 2.2296 -1.6005   -1.6005 2.2296 0.0000
H11 0.0000 -2.2296 -1.6005   -1.6005 -2.2296 0.0000
H12 0.8862 0.0000 -2.5502   -2.5502 0.0000 0.8862
H13 -0.8862 0.0000 -2.5502   -2.5502 0.0000 -0.8862
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 O7 H8 H9 H10 H11 H12 H13
C1 3.0187 1.5230 1.5230 2.5292 2.5292 1.2771 2.2449 2.2449 3.5396 3.5396 3.8036 3.8036
C2 3.0187 2.5371 2.5371 1.5277 1.5277 4.2958 3.5445 3.5445 2.2458 2.2458 1.1172 1.1172
C3 1.5230 2.5371 2.5574 1.3549 2.8939 2.4625 1.1056 3.5533 2.1441 4.0001 3.2659 3.2659
C4 1.5230 2.5371 2.5574 2.8939 1.3549 2.4625 3.5533 1.1056 4.0001 2.1441 3.2659 3.2659
C5 2.5292 1.5277 1.3549 2.8939 2.5568 3.6881 2.1420 3.9986 1.1073 3.5534 2.1725 2.1725
C6 2.5292 1.5277 2.8939 1.3549 2.5568 3.6881 3.9986 2.1420 3.5534 1.1073 2.1725 2.1725
O7 1.2771 4.2958 2.4625 2.4625 3.6881 3.6881 2.7098 2.7098 4.6024 4.6024 5.0544 5.0544
H8 2.2449 3.5445 1.1056 3.5533 2.1420 3.9986 2.7098 4.4589 2.4860 5.1052 4.1906 4.1906
H9 2.2449 3.5445 3.5533 1.1056 3.9986 2.1420 2.7098 4.4589 5.1052 2.4860 4.1906 4.1906
H10 3.5396 2.2458 2.1441 4.0001 1.1073 3.5534 4.6024 2.4860 5.1052 4.4591 2.5804 2.5804
H11 3.5396 2.2458 4.0001 2.1441 3.5534 1.1073 4.6024 5.1052 2.4860 4.4591 2.5804 2.5804
H12 3.8036 1.1172 3.2659 3.2659 2.1725 2.1725 5.0544 4.1906 4.1906 2.5804 2.5804 1.7725
H13 3.8036 1.1172 3.2659 3.2659 2.1725 2.1725 5.0544 4.1906 4.1906 2.5804 2.5804 1.7725
Maximum atom distance is 5.1052Å 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 122.893 C1 C4 C6 122.893
C2 C5 C3 123.207 C2 C6 C4 123.207
C3 C1 C4 114.188 C3 C1 O7 122.906
C4 C1 O7 122.906 C5 C2 C6 113.613
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H8 116.404 C1 C4 H9 116.404
C2 C5 H10 116.015 C2 C6 H11 116.015
C3 C5 H10 120.779 C4 C6 H11 120.779
C5 C2 H12 109.472 C5 C2 H13 109.472
C5 C3 H8 120.703 C6 C2 H12 109.472
C6 C2 H13 109.472 C6 C4 H9 120.703
H12 C2 H13 104.981

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