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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

PBEPBEultrafine/cc-pVDZ


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.7892 0.5238   0.0000 0.7892 0.5238
C2 0.0000 -0.7892 0.5238   0.0000 -0.7892 0.5238
H3 0.0000 1.3590 1.4738   0.0000 1.3590 1.4738
H4 0.0000 -1.3590 1.4738   0.0000 -1.3590 1.4738
C5 -1.3092 0.6765 -0.2655   -1.3092 0.6765 -0.2655
C6 1.3092 0.6765 -0.2655   1.3092 0.6765 -0.2655
C7 1.3092 -0.6765 -0.2655   1.3092 -0.6765 -0.2655
C8 -1.3092 -0.6765 -0.2655   -1.3092 -0.6765 -0.2655
H9 -1.9638 1.4383 -0.7155   -1.9638 1.4383 -0.7155
H10 1.9638 1.4383 -0.7155   1.9638 1.4383 -0.7155
H11 1.9638 -1.4383 -0.7155   1.9638 -1.4383 -0.7155
H12 -1.9638 -1.4383 -0.7155   -1.9638 -1.4383 -0.7155
Atom - Atom Distances (Å)
  C1 C2 H3 H4 C5 C6 C7 C8 H9 H10 H11 H12
C1 1.5784 1.1077 2.3488 1.5329 1.5329 2.1178 2.1178 2.4112 2.4112 3.2178 3.2178
C2 1.5784 2.3488 1.1077 2.1178 2.1178 1.5329 1.5329 3.2178 3.2178 2.4112 2.4112
H3 1.1077 2.3488 2.7179 2.2814 2.2814 2.9803 2.9803 2.9421 2.9421 4.0588 4.0588
H4 2.3488 1.1077 2.7179 2.9803 2.9803 2.2814 2.2814 4.0588 4.0588 2.9421 2.9421
C5 1.5329 2.1178 2.2814 2.9803 2.6184 2.9474 1.3530 1.1006 3.3905 3.9227 2.2591
C6 1.5329 2.1178 2.2814 2.9803 2.6184 1.3530 2.9474 3.3905 1.1006 2.2591 3.9227
C7 2.1178 1.5329 2.9803 2.2814 2.9474 1.3530 2.6184 3.9227 2.2591 1.1006 3.3905
C8 2.1178 1.5329 2.9803 2.2814 1.3530 2.9474 2.6184 2.2591 3.9227 3.3905 1.1006
H9 2.4112 3.2178 2.9421 4.0588 1.1006 3.3905 3.9227 2.2591 3.9276 4.8684 2.8766
H10 2.4112 3.2178 2.9421 4.0588 3.3905 1.1006 2.2591 3.9227 3.9276 2.8766 4.8684
H11 3.2178 2.4112 4.0588 2.9421 3.9227 2.2591 1.1006 3.3905 4.8684 2.8766 3.9276
H12 3.2178 2.4112 4.0588 2.9421 2.2591 3.9227 3.3905 1.1006 2.8766 4.8684 3.9276
Maximum atom distance is 4.8684Å 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 120.956 C2 C1 C3 120.956
C2 C1 C5 85.785 C2 C1 C6 85.785
C3 C1 C5 118.645 C3 C1 C6 118.645
C5 C1 C6 117.318
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 85.785 C1 C2 H8 85.785
C1 C5 H8 94.215 C1 C5 H9 131.884
C1 C6 H7 94.215 C1 C6 H10 131.884
C2 H7 C6 94.215 C2 H7 H11 131.884
C2 H8 C5 94.215 C2 H8 H12 131.884
C4 C2 H7 118.645 C4 C2 H8 118.645
C5 H8 H12 133.802 C6 H7 H11 133.802
H7 C6 H10 133.802 H8 C5 H9 133.802

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