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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

B97D3/6-31G*


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.7899 0.5222   0.0000 0.7899 0.5222
C2 0.0000 -0.7899 0.5222   0.0000 -0.7899 0.5222
H3 0.0000 1.3524 1.4652   0.0000 1.3524 1.4652
H4 0.0000 -1.3524 1.4652   0.0000 -1.3524 1.4652
C5 -1.3116 0.6737 -0.2642   -1.3116 0.6737 -0.2642
C6 1.3116 0.6737 -0.2642   1.3116 0.6737 -0.2642
C7 1.3116 -0.6737 -0.2642   1.3116 -0.6737 -0.2642
C8 -1.3116 -0.6737 -0.2642   -1.3116 -0.6737 -0.2642
H9 -1.9567 1.4301 -0.7142   -1.9567 1.4301 -0.7142
H10 1.9567 1.4301 -0.7142   1.9567 1.4301 -0.7142
H11 1.9567 -1.4301 -0.7142   1.9567 -1.4301 -0.7142
H12 -1.9567 -1.4301 -0.7142   -1.9567 -1.4301 -0.7142
Atom - Atom Distances (Å)
  C1 C2 H3 H4 C5 C6 C7 C8 H9 H10 H11 H12
C1 1.5798 1.0980 2.3406 1.5337 1.5337 2.1168 2.1168 2.4015 2.4015 3.2071 3.2071
C2 1.5798 2.3406 1.0980 2.1168 2.1168 1.5337 1.5337 3.2071 3.2071 2.4015 2.4015
H3 1.0980 2.3406 2.7049 2.2741 2.2741 2.9692 2.9692 2.9299 2.9299 4.0399 4.0399
H4 2.3406 1.0980 2.7049 2.9692 2.9692 2.2741 2.2741 4.0399 4.0399 2.9299 2.9299
C5 1.5337 2.1168 2.2741 2.9692 2.6231 2.9490 1.3475 1.0912 3.3847 3.9128 2.2461
C6 1.5337 2.1168 2.2741 2.9692 2.6231 1.3475 2.9490 3.3847 1.0912 2.2461 3.9128
C7 2.1168 1.5337 2.9692 2.2741 2.9490 1.3475 2.6231 3.9128 2.2461 1.0912 3.3847
C8 2.1168 1.5337 2.9692 2.2741 1.3475 2.9490 2.6231 2.2461 3.9128 3.3847 1.0912
H9 2.4015 3.2071 2.9299 4.0399 1.0912 3.3847 3.9128 2.2461 3.9135 4.8472 2.8601
H10 2.4015 3.2071 2.9299 4.0399 3.3847 1.0912 2.2461 3.9128 3.9135 2.8601 4.8472
H11 3.2071 2.4015 4.0399 2.9299 3.9128 2.2461 1.0912 3.3847 4.8472 2.8601 3.9135
H12 3.2071 2.4015 4.0399 2.9299 2.2461 3.9128 3.3847 1.0912 2.8601 4.8472 3.9135
Maximum atom distance is 4.8472Å 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 120.820 C2 C1 C3 120.820
C2 C1 C5 85.657 C2 C1 C6 85.657
C3 C1 C5 118.630 C3 C1 C6 118.630
C5 C1 C6 117.559
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 85.657 C1 C2 H8 85.657
C1 C5 H8 94.343 C1 C5 H9 131.651
C1 C6 H7 94.343 C1 C6 H10 131.651
C2 H7 C6 94.343 C2 H7 H11 131.651
C2 H8 C5 94.343 C2 H8 H12 131.651
C4 C2 H7 118.630 C4 C2 H8 118.630
C5 H8 H12 133.875 C6 H7 H11 133.875
H7 C6 H10 133.875 H8 C5 H9 133.875

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