return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

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/TZVP


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.1143   1.1143 0.0000 0.0000
C2 0.0000 0.0000 -1.8216   -1.8216 0.0000 0.0000
C3 0.0000 1.2545 0.3310   0.3310 1.2545 0.0000
C4 0.0000 -1.2545 0.3310   0.3310 -1.2545 0.0000
C5 0.0000 1.2566 -1.0157   -1.0157 1.2566 0.0000
C6 0.0000 -1.2566 -1.0157   -1.0157 -1.2566 0.0000
O7 0.0000 0.0000 2.3496   2.3496 0.0000 0.0000
H8 0.0000 2.1815 0.9088   0.9088 2.1815 0.0000
H9 0.0000 -2.1815 0.9088   0.9088 -2.1815 0.0000
H10 0.0000 2.2018 -1.5671   -1.5671 2.2018 0.0000
H11 0.0000 -2.2018 -1.5671   -1.5671 -2.2018 0.0000
H12 0.8691 0.0000 -2.5100   -2.5100 0.0000 0.8691
H13 -0.8691 0.0000 -2.5100   -2.5100 0.0000 -0.8691
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 O7 H8 H9 H10 H11 H12 H13
C1 2.9359 1.4790 1.4790 2.4730 2.4730 1.2353 2.1911 2.1911 3.4695 3.4695 3.7270 3.7270
C2 2.9359 2.4915 2.4915 1.4928 1.4928 4.1712 3.4948 3.4948 2.2164 2.2164 1.1087 1.1087
C3 1.4790 2.4915 2.5090 1.3467 2.8494 2.3767 1.0923 3.4842 2.1214 3.9432 3.2249 3.2249
C4 1.4790 2.4915 2.5090 2.8494 1.3467 2.3767 3.4842 1.0923 3.9432 2.1214 3.2249 3.2249
C5 2.4730 1.4928 1.3467 2.8494 2.5131 3.5922 2.1352 3.9400 1.0943 3.5020 2.1371 2.1371
C6 2.4730 1.4928 2.8494 1.3467 2.5131 3.5922 3.9400 2.1352 3.5020 1.0943 2.1371 2.1371
O7 1.2353 4.1712 2.3767 2.3767 3.5922 3.5922 2.6143 2.6143 4.4932 4.4932 4.9367 4.9367
H8 2.1911 3.4948 1.0923 3.4842 2.1352 3.9400 2.6143 4.3629 2.4760 5.0342 4.1475 4.1475
H9 2.1911 3.4948 3.4842 1.0923 3.9400 2.1352 2.6143 4.3629 5.0342 2.4760 4.1475 4.1475
H10 3.4695 2.2164 2.1214 3.9432 1.0943 3.5020 4.4932 2.4760 5.0342 4.4036 2.5480 2.5480
H11 3.4695 2.2164 3.9432 2.1214 3.5020 1.0943 4.4932 5.0342 2.4760 4.4036 2.5480 2.5480
H12 3.7270 1.1087 3.2249 3.2249 2.1371 2.1371 4.9367 4.1475 4.1475 2.5480 2.5480 1.7381
H13 3.7270 1.1087 3.2249 3.2249 2.1371 2.1371 4.9367 4.1475 4.1475 2.5480 2.5480 1.7381
Maximum atom distance is 5.0342Å 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 122.067 C1 C4 C6 122.067
C2 C5 C3 122.586 C2 C6 C4 122.586
C3 C1 C4 116.041 C3 C1 O7 121.979
C4 C1 O7 121.979 C5 C2 C6 114.653
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H8 116.084 C1 C4 H9 116.084
C2 C5 H10 117.069 C2 C6 H11 117.069
C3 C5 H10 120.345 C4 C6 H11 120.345
C5 C2 H12 109.585 C5 C2 H13 109.585
C5 C3 H8 121.849 C6 C2 H12 109.585
C6 C2 H13 109.585 C6 C4 H9 121.849
H12 C2 H13 103.235

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