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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/CEP-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 1.1362   1.1362 0.0000 0.0000
C2 0.0000 0.0000 -1.8913   -1.8913 0.0000 0.0000
C3 0.0000 1.2912 0.3455   0.3455 1.2912 0.0000
C4 0.0000 -1.2912 0.3455   0.3455 -1.2912 0.0000
C5 0.0000 1.2916 -1.0494   -1.0494 1.2916 0.0000
C6 0.0000 -1.2916 -1.0494   -1.0494 -1.2916 0.0000
O7 0.0000 0.0000 2.4318   2.4318 0.0000 0.0000
H8 0.0000 2.2280 0.9231   0.9231 2.2280 0.0000
H9 0.0000 -2.2280 0.9231   0.9231 -2.2280 0.0000
H10 0.0000 2.2503 -1.5964   -1.5964 2.2503 0.0000
H11 0.0000 -2.2503 -1.5964   -1.5964 -2.2503 0.0000
H12 0.8898 0.0000 -2.5651   -2.5651 0.0000 0.8898
H13 -0.8898 0.0000 -2.5651   -2.5651 0.0000 -0.8898
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 O7 H8 H9 H10 H11 H12 H13
C1 3.0275 1.5141 1.5141 2.5387 2.5387 1.2956 2.2382 2.2382 3.5399 3.5399 3.8068 3.8068
C2 3.0275 2.5827 2.5827 1.5418 1.5418 4.3232 3.5896 3.5896 2.2696 2.2696 1.1161 1.1161
C3 1.5141 2.5827 2.5825 1.3949 2.9354 2.4536 1.1006 3.5664 2.1658 4.0390 3.3061 3.3061
C4 1.5141 2.5827 2.5825 2.9354 1.3949 2.4536 3.5664 1.1006 4.0390 2.1658 3.3061 3.3061
C5 2.5387 1.5418 1.3949 2.9354 2.5832 3.7131 2.1835 4.0347 1.1038 3.5839 2.1811 2.1811
C6 2.5387 1.5418 2.9354 1.3949 2.5832 3.7131 4.0347 2.1835 3.5839 1.1038 2.1811 2.1811
O7 1.2956 4.3232 2.4536 2.4536 3.7131 3.7131 2.6908 2.6908 4.6142 4.6142 5.0756 5.0756
H8 2.2382 3.5896 1.1006 3.5664 2.1835 4.0347 2.6908 4.4561 2.5196 5.1385 4.2337 4.2337
H9 2.2382 3.5896 3.5664 1.1006 4.0347 2.1835 2.6908 4.4561 5.1385 2.5196 4.2337 4.2337
H10 3.5399 2.2696 2.1658 4.0390 1.1038 3.5839 4.6142 2.5196 5.1385 4.5006 2.6065 2.6065
H11 3.5399 2.2696 4.0390 2.1658 3.5839 1.1038 4.6142 5.1385 2.5196 4.5006 2.6065 2.6065
H12 3.8068 1.1161 3.3061 3.3061 2.1811 2.1811 5.0756 4.2337 4.2337 2.6065 2.6065 1.7795
H13 3.8068 1.1161 3.3061 3.3061 2.1811 2.1811 5.0756 4.2337 4.2337 2.6065 2.6065 1.7795
Maximum atom distance is 5.1385Å 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 121.498 C1 C4 C6 121.498
C2 C5 C3 123.084 C2 C6 C4 123.084
C3 C1 C4 117.033 C3 C1 O7 121.483
C4 C1 O7 121.483 C5 C2 C6 113.803
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H8 116.858 C1 C4 H9 116.858
C2 C5 H10 117.194 C2 C6 H11 117.194
C3 C5 H10 119.723 C4 C6 H11 119.723
C5 C2 H12 109.249 C5 C2 H13 109.249
C5 C3 H8 121.644 C6 C2 H12 109.249
C6 C2 H13 109.249 C6 C4 H9 121.644
H12 C2 H13 105.726

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