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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/3-21G


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.8095 0.5583   0.0000 0.8095 0.5583
C2 0.0000 -0.8095 0.5583   0.0000 -0.8095 0.5583
H3 0.0000 1.3850 1.4920   0.0000 1.3850 1.4920
H4 0.0000 -1.3850 1.4920   0.0000 -1.3850 1.4920
C5 -1.3015 0.6776 -0.2788   -1.3015 0.6776 -0.2788
C6 1.3015 0.6776 -0.2788   1.3015 0.6776 -0.2788
C7 1.3015 -0.6776 -0.2788   1.3015 -0.6776 -0.2788
C8 -1.3015 -0.6776 -0.2788   -1.3015 -0.6776 -0.2788
H9 -1.9341 1.4302 -0.7481   -1.9341 1.4302 -0.7481
H10 1.9341 1.4302 -0.7481   1.9341 1.4302 -0.7481
H11 1.9341 -1.4302 -0.7481   1.9341 -1.4302 -0.7481
H12 -1.9341 -1.4302 -0.7481   -1.9341 -1.4302 -0.7481
Atom - Atom Distances (Å)
  C1 C2 H3 H4 C5 C6 C7 C8 H9 H10 H11 H12
C1 1.6190 1.0968 2.3848 1.5531 1.5531 2.1461 2.1461 2.4151 2.4151 3.2347 3.2347
C2 1.6190 2.3848 1.0968 2.1461 2.1461 1.5531 1.5531 3.2347 3.2347 2.4151 2.4151
H3 1.0968 2.3848 2.7699 2.3087 2.3087 3.0139 3.0139 2.9598 2.9598 4.0846 4.0846
H4 2.3848 1.0968 2.7699 3.0139 3.0139 2.3087 2.3087 4.0846 4.0846 2.9598 2.9598
C5 1.5531 2.1461 2.3087 3.0139 2.6029 2.9346 1.3552 1.0894 3.3549 3.8899 2.2501
C6 1.5531 2.1461 2.3087 3.0139 2.6029 1.3552 2.9346 3.3549 1.0894 2.2501 3.8899
C7 2.1461 1.5531 3.0139 2.3087 2.9346 1.3552 2.6029 3.8899 2.2501 1.0894 3.3549
C8 2.1461 1.5531 3.0139 2.3087 1.3552 2.9346 2.6029 2.2501 3.8899 3.3549 1.0894
H9 2.4151 3.2347 2.9598 4.0846 1.0894 3.3549 3.8899 2.2501 3.8681 4.8108 2.8603
H10 2.4151 3.2347 2.9598 4.0846 3.3549 1.0894 2.2501 3.8899 3.8681 2.8603 4.8108
H11 3.2347 2.4151 4.0846 2.9598 3.8899 2.2501 1.0894 3.3549 4.8108 2.8603 3.8681
H12 3.2347 2.4151 4.0846 2.9598 2.2501 3.8899 3.3549 1.0894 2.8603 4.8108 3.8681
Maximum atom distance is 4.8108Å 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 121.647 C2 C1 C3 121.647
C2 C1 C5 85.128 C2 C1 C6 85.128
C3 C1 C5 120.227 C3 C1 C6 120.227
C5 C1 C6 113.859
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 85.128 C1 C2 H8 85.128
C1 C5 H8 94.872 C1 C5 H9 131.310
C1 C6 H7 94.872 C1 C6 H10 131.310
C2 H7 C6 94.872 C2 H7 H11 131.310
C2 H8 C5 94.872 C2 H8 H12 131.310
C4 C2 H7 120.227 C4 C2 H8 120.227
C5 H8 H12 133.696 C6 H7 H11 133.696
H7 C6 H10 133.696 H8 C5 H9 133.696

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