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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

MP3/6-31G*


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.1108   1.1108 0.0000 0.0000
C2 0.0000 0.0000 -1.8251   -1.8251 0.0000 0.0000
C3 0.0000 1.2606 0.3329   0.3329 1.2606 0.0000
C4 0.0000 -1.2606 0.3329   0.3329 -1.2606 0.0000
C5 0.0000 1.2581 -1.0078   -1.0078 1.2581 0.0000
C6 0.0000 -1.2581 -1.0078   -1.0078 -1.2581 0.0000
O7 0.0000 0.0000 2.3336   2.3336 0.0000 0.0000
H8 0.0000 2.1798 0.9114   0.9114 2.1798 0.0000
H9 0.0000 -2.1798 0.9114   0.9114 -2.1798 0.0000
H10 0.0000 2.1988 -1.5551   -1.5551 2.1988 0.0000
H11 0.0000 -2.1988 -1.5551   -1.5551 -2.1988 0.0000
H12 0.8706 0.0000 -2.4984   -2.4984 0.0000 0.8706
H13 -0.8706 0.0000 -2.4984   -2.4984 0.0000 -0.8706
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 O7 H8 H9 H10 H11 H12 H13
C1 2.9359 1.4813 1.4813 2.4641 2.4641 1.2229 2.1889 2.1889 3.4556 3.4556 3.7127 3.7127
C2 2.9359 2.4992 2.4992 1.5003 1.5003 4.1587 3.4986 3.4986 2.2153 2.2153 1.1006 1.1006
C3 1.4813 2.4992 2.5213 1.3408 2.8534 2.3648 1.0861 3.4888 2.1082 3.9411 3.2193 3.2193
C4 1.4813 2.4992 2.5213 2.8534 1.3408 2.3648 3.4888 1.0861 3.9411 2.1082 3.2193 3.2193
C5 2.4641 1.5003 1.3408 2.8534 2.5163 3.5705 2.1291 3.9374 1.0882 3.5000 2.1360 2.1360
C6 2.4641 1.5003 2.8534 1.3408 2.5163 3.5705 3.9374 2.1291 3.5000 1.0882 2.1360 2.1360
O7 1.2229 4.1587 2.3648 2.3648 3.5705 3.5705 2.6028 2.6028 4.4673 4.4673 4.9099 4.9099
H8 2.1889 3.4986 1.0861 3.4888 2.1291 3.9374 2.6028 4.3597 2.4665 5.0255 4.1396 4.1396
H9 2.1889 3.4986 3.4888 1.0861 3.9374 2.1291 2.6028 4.3597 5.0255 2.4665 4.1396 4.1396
H10 3.4556 2.2153 2.1082 3.9411 1.0882 3.5000 4.4673 2.4665 5.0255 4.3976 2.5461 2.5461
H11 3.4556 2.2153 3.9411 2.1082 3.5000 1.0882 4.4673 5.0255 2.4665 4.3976 2.5461 2.5461
H12 3.7127 1.1006 3.2193 3.2193 2.1360 2.1360 4.9099 4.1396 4.1396 2.5461 2.5461 1.7412
H13 3.7127 1.1006 3.2193 3.2193 2.1360 2.1360 4.9099 4.1396 4.1396 2.5461 2.5461 1.7412
Maximum atom distance is 5.0255Å 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 121.569 C1 C4 C6 121.569
C2 C5 C3 123.113 C2 C6 C4 123.113
C3 C1 C4 116.648 C3 C1 O7 121.676
C4 C1 O7 121.676 C5 C2 C6 113.988
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H8 116.142 C1 C4 H9 116.142
C2 C5 H10 116.805 C2 C6 H11 116.805
C3 C5 H10 120.082 C4 C6 H11 120.082
C5 C2 H12 109.466 C5 C2 H13 109.466
C5 C3 H8 122.289 C6 C2 H12 109.466
C6 C2 H13 109.466 C6 C4 H9 122.289
H12 C2 H13 104.564

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