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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

B2PLYP/6-31G*


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.7864 0.5216   0.0000 0.7864 0.5216
C2 0.0000 -0.7864 0.5216   0.0000 -0.7864 0.5216
H3 0.0000 1.3487 1.4579   0.0000 1.3487 1.4579
H4 0.0000 -1.3487 1.4579   0.0000 -1.3487 1.4579
C5 -1.3041 0.6715 -0.2637   -1.3041 0.6715 -0.2637
C6 1.3041 0.6715 -0.2637   1.3041 0.6715 -0.2637
C7 1.3041 -0.6715 -0.2637   1.3041 -0.6715 -0.2637
C8 -1.3041 -0.6715 -0.2637   -1.3041 -0.6715 -0.2637
H9 -1.9476 1.4216 -0.7115   -1.9476 1.4216 -0.7115
H10 1.9476 1.4216 -0.7115   1.9476 1.4216 -0.7115
H11 1.9476 -1.4216 -0.7115   1.9476 -1.4216 -0.7115
H12 -1.9476 -1.4216 -0.7115   -1.9476 -1.4216 -0.7115
Atom - Atom Distances (Å)
  C1 C2 H3 H4 C5 C6 C7 C8 H9 H10 H11 H12
C1 1.5729 1.0921 2.3313 1.5267 1.5267 2.1079 2.1079 2.3911 2.3911 3.1921 3.1921
C2 1.5729 2.3313 1.0921 2.1079 2.1079 1.5267 1.5267 3.1921 3.1921 2.3911 2.3911
H3 1.0921 2.3313 2.6973 2.2635 2.2635 2.9573 2.9573 2.9163 2.9163 4.0217 4.0217
H4 2.3313 1.0921 2.6973 2.9573 2.9573 2.2635 2.2635 4.0217 4.0217 2.9163 2.9163
C5 1.5267 2.1079 2.2635 2.9573 2.6083 2.9337 1.3429 1.0851 3.3671 3.8930 2.2351
C6 1.5267 2.1079 2.2635 2.9573 2.6083 1.3429 2.9337 3.3671 1.0851 2.2351 3.8930
C7 2.1079 1.5267 2.9573 2.2635 2.9337 1.3429 2.6083 3.8930 2.2351 1.0851 3.3671
C8 2.1079 1.5267 2.9573 2.2635 1.3429 2.9337 2.6083 2.2351 3.8930 3.3671 1.0851
H9 2.3911 3.1921 2.9163 4.0217 1.0851 3.3671 3.8930 2.2351 3.8952 4.8225 2.8433
H10 2.3911 3.1921 2.9163 4.0217 3.3671 1.0851 2.2351 3.8930 3.8952 2.8433 4.8225
H11 3.1921 2.3911 4.0217 2.9163 3.8930 2.2351 1.0851 3.3671 4.8225 2.8433 3.8952
H12 3.1921 2.3911 4.0217 2.9163 2.2351 3.8930 3.3671 1.0851 2.8433 4.8225 3.8952
Maximum atom distance is 4.8225Å 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 120.986 C2 C1 C3 120.986
C2 C1 C5 85.682 C2 C1 C6 85.682
C3 C1 C5 118.671 C3 C1 C6 118.671
C5 C1 C6 117.348
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 85.682 C1 C2 H8 85.682
C1 C5 H8 94.318 C1 C5 H9 131.822
C1 C6 H7 94.318 C1 C6 H10 131.822
C2 H7 C6 94.318 C2 H7 H11 131.822
C2 H8 C5 94.318 C2 H8 H12 131.822
C4 C2 H7 118.671 C4 C2 H8 118.671
C5 H8 H12 133.739 C6 H7 H11 133.739
H7 C6 H10 133.739 H8 C5 H9 133.739

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