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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

PBEPBE/Def2TZVPP


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.7879 0.5220   0.0000 0.7879 0.5220
C2 0.0000 -0.7879 0.5220   0.0000 -0.7879 0.5220
H3 0.0000 1.3522 1.4630   0.0000 1.3522 1.4630
H4 0.0000 -1.3522 1.4630   0.0000 -1.3522 1.4630
C5 -1.3045 0.6721 -0.2645   -1.3045 0.6721 -0.2645
C6 1.3045 0.6721 -0.2645   1.3045 0.6721 -0.2645
C7 1.3045 -0.6721 -0.2645   1.3045 -0.6721 -0.2645
C8 -1.3045 -0.6721 -0.2645   -1.3045 -0.6721 -0.2645
H9 -1.9524 1.4271 -0.7108   -1.9524 1.4271 -0.7108
H10 1.9524 1.4271 -0.7108   1.9524 1.4271 -0.7108
H11 1.9524 -1.4271 -0.7108   1.9524 -1.4271 -0.7108
H12 -1.9524 -1.4271 -0.7108   -1.9524 -1.4271 -0.7108
Atom - Atom Distances (Å)
  C1 C2 H3 H4 C5 C6 C7 C8 H9 H10 H11 H12
C1 1.5758 1.0972 2.3378 1.5277 1.5277 2.1099 2.1099 2.3960 2.3960 3.1997 3.1997
C2 1.5758 2.3378 1.0972 2.1099 2.1099 1.5277 1.5277 3.1997 3.1997 2.3960 2.3960
H3 1.0972 2.3378 2.7044 2.2690 2.2690 2.9637 2.9637 2.9229 2.9229 4.0326 4.0326
H4 2.3378 1.0972 2.7044 2.9637 2.9637 2.2690 2.2690 4.0326 4.0326 2.9229 2.9229
C5 1.5277 2.1099 2.2690 2.9637 2.6091 2.9349 1.3441 1.0905 3.3730 3.9005 2.2418
C6 1.5277 2.1099 2.2690 2.9637 2.6091 1.3441 2.9349 3.3730 1.0905 2.2418 3.9005
C7 2.1099 1.5277 2.9637 2.2690 2.9349 1.3441 2.6091 3.9005 2.2418 1.0905 3.3730
C8 2.1099 1.5277 2.9637 2.2690 1.3441 2.9349 2.6091 2.2418 3.9005 3.3730 1.0905
H9 2.3960 3.1997 2.9229 4.0326 1.0905 3.3730 3.9005 2.2418 3.9049 4.8368 2.8542
H10 2.3960 3.1997 2.9229 4.0326 3.3730 1.0905 2.2418 3.9005 3.9049 2.8542 4.8368
H11 3.1997 2.3960 4.0326 2.9229 3.9005 2.2418 1.0905 3.3730 4.8368 2.8542 3.9049
H12 3.1997 2.3960 4.0326 2.9229 2.2418 3.9005 3.3730 1.0905 2.8542 4.8368 3.9049
Maximum atom distance is 4.8368Å 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 120.951 C2 C1 C3 120.951
C2 C1 C5 85.652 C2 C1 C6 85.652
C3 C1 C5 118.719 C3 C1 C6 118.719
C5 C1 C6 117.285
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 85.652 C1 C2 H8 85.652
C1 C5 H8 94.348 C1 C5 H9 131.729
C1 C6 H7 94.348 C1 C6 H10 131.729
C2 H7 C6 94.348 C2 H7 H11 131.729
C2 H8 C5 94.348 C2 H8 H12 131.729
C4 C2 H7 118.719 C4 C2 H8 118.719
C5 H8 H12 133.820 C6 H7 H11 133.820
H7 C6 H10 133.820 H8 C5 H9 133.820

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