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Geometry for C6H6 (Dewar Benzene) 1A1 C2V

1910171554
InChI=1S/C6H6/c1-2-6-4-3-5(1)6/h1-6H INChIKey=CTLSARLLLBZBRV-UHFFFAOYSA-N

HF/Def2TZVPP


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.7774 0.5217   0.0000 0.7774 0.5217
C2 0.0000 -0.7774 0.5217   0.0000 -0.7774 0.5217
H3 0.0000 1.3436 1.4411   0.0000 1.3436 1.4411
H4 0.0000 -1.3436 1.4411   0.0000 -1.3436 1.4411
C5 -1.2992 0.6599 -0.2642   -1.2992 0.6599 -0.2642
C6 1.2992 0.6599 -0.2642   1.2992 0.6599 -0.2642
C7 1.2992 -0.6599 -0.2642   1.2992 -0.6599 -0.2642
C8 -1.2992 -0.6599 -0.2642   -1.2992 -0.6599 -0.2642
H9 -1.9456 1.3966 -0.7007   -1.9456 1.3966 -0.7007
H10 1.9456 1.3966 -0.7007   1.9456 1.3966 -0.7007
H11 1.9456 -1.3966 -0.7007   1.9456 -1.3966 -0.7007
H12 -1.9456 -1.3966 -0.7007   -1.9456 -1.3966 -0.7007
Atom - Atom Distances (Å)
  C1 C2 H3 H4 C5 C6 C7 C8 H9 H10 H11 H12
C1 1.5549 1.0798 2.3117 1.5229 1.5229 2.0908 2.0908 2.3797 2.3797 3.1632 3.1632
C2 1.5549 2.3117 1.0798 2.0908 2.0908 1.5229 1.5229 3.1632 3.1632 2.3797 2.3797
H3 1.0798 2.3117 2.6872 2.2502 2.2502 2.9343 2.9343 2.8940 2.8940 3.9852 3.9852
H4 2.3117 1.0798 2.6872 2.9343 2.9343 2.2502 2.2502 3.9852 3.9852 2.8940 2.8940
C5 1.5229 2.0908 2.2502 2.9343 2.5984 2.9144 1.3199 1.0729 3.3559 3.8664 2.1995
C6 1.5229 2.0908 2.2502 2.9343 2.5984 1.3199 2.9144 3.3559 1.0729 2.1995 3.8664
C7 2.0908 1.5229 2.9343 2.2502 2.9144 1.3199 2.5984 3.8664 2.1995 1.0729 3.3559
C8 2.0908 1.5229 2.9343 2.2502 1.3199 2.9144 2.5984 2.1995 3.8664 3.3559 1.0729
H9 2.3797 3.1632 2.8940 3.9852 1.0729 3.3559 3.8664 2.1995 3.8912 4.7900 2.7933
H10 2.3797 3.1632 2.8940 3.9852 3.3559 1.0729 2.1995 3.8664 3.8912 2.7933 4.7900
H11 3.1632 2.3797 3.9852 2.8940 3.8664 2.1995 1.0729 3.3559 4.7900 2.7933 3.8912
H12 3.1632 2.3797 3.9852 2.8940 2.1995 3.8664 3.3559 1.0729 2.7933 4.7900 3.8912
Maximum atom distance is 4.7900Å between atoms H9 and H11.
picture of Dewar Benzene
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C4 121.625 C2 C1 C3 121.625
C2 C1 C5 85.575 C2 C1 C6 85.575
C3 C1 C5 118.675 C3 C1 C6 118.675
C5 C1 C6 117.100
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 85.575 C1 C2 H8 85.575
C1 C5 H8 94.425 C1 C5 H9 132.141
C1 C6 H7 94.425 C1 C6 H10 132.141
C2 H7 C6 94.425 C2 H7 H11 132.141
C2 H8 C5 94.425 C2 H8 H12 132.141
C4 C2 H7 118.675 C4 C2 H8 118.675
C5 H8 H12 133.365 C6 H7 H11 133.365
H7 C6 H10 133.365 H8 C5 H9 133.365

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