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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

QCISD/6-311G**


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.7887 0.5293   0.0000 0.7887 0.5293
C2 0.0000 -0.7887 0.5293   0.0000 -0.7887 0.5293
H3 0.0000 1.3532 1.4649   0.0000 1.3532 1.4649
H4 0.0000 -1.3532 1.4649   0.0000 -1.3532 1.4649
C5 -1.3052 0.6738 -0.2672   -1.3052 0.6738 -0.2672
C6 1.3052 0.6738 -0.2672   1.3052 0.6738 -0.2672
C7 1.3052 -0.6738 -0.2672   1.3052 -0.6738 -0.2672
C8 -1.3052 -0.6738 -0.2672   -1.3052 -0.6738 -0.2672
H9 -1.9486 1.4245 -0.7169   -1.9486 1.4245 -0.7169
H10 1.9486 1.4245 -0.7169   1.9486 1.4245 -0.7169
H11 1.9486 -1.4245 -0.7169   1.9486 -1.4245 -0.7169
H12 -1.9486 -1.4245 -0.7169   -1.9486 -1.4245 -0.7169
Atom - Atom Distances (Å)
  C1 C2 H3 H4 C5 C6 C7 C8 H9 H10 H11 H12
C1 1.5774 1.0927 2.3373 1.5334 1.5334 2.1159 2.1159 2.3988 2.3988 3.2013 3.2013
C2 1.5774 2.3373 1.0927 2.1159 2.1159 1.5334 1.5334 3.2013 3.2013 2.3988 2.3988
H3 1.0927 2.3373 2.7063 2.2728 2.2728 2.9686 2.9686 2.9262 2.9262 4.0340 4.0340
H4 2.3373 1.0927 2.7063 2.9686 2.9686 2.2728 2.2728 4.0340 4.0340 2.9262 2.9262
C5 1.5334 2.1159 2.2728 2.9686 2.6104 2.9378 1.3476 1.0861 3.3694 3.8978 2.2404
C6 1.5334 2.1159 2.2728 2.9686 2.6104 1.3476 2.9378 3.3694 1.0861 2.2404 3.8978
C7 2.1159 1.5334 2.9686 2.2728 2.9378 1.3476 2.6104 3.8978 2.2404 1.0861 3.3694
C8 2.1159 1.5334 2.9686 2.2728 1.3476 2.9378 2.6104 2.2404 3.8978 3.3694 1.0861
H9 2.3988 3.2013 2.9262 4.0340 1.0861 3.3694 3.8978 2.2404 3.8972 4.8275 2.8491
H10 2.3988 3.2013 2.9262 4.0340 3.3694 1.0861 2.2404 3.8978 3.8972 2.8491 4.8275
H11 3.2013 2.3988 4.0340 2.9262 3.8978 2.2404 1.0861 3.3694 4.8275 2.8491 3.8972
H12 3.2013 2.3988 4.0340 2.9262 2.2404 3.8978 3.3694 1.0861 2.8491 4.8275 3.8972
Maximum atom distance is 4.8275Å 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 121.100 C2 C1 C3 121.100
C2 C1 C5 85.702 C2 C1 C6 85.702
C3 C1 C5 118.913 C3 C1 C6 118.913
C5 C1 C6 116.689
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 85.702 C1 C2 H8 85.702
C1 C5 H8 94.298 C1 C5 H9 131.871
C1 C6 H7 94.298 C1 C6 H10 131.871
C2 H7 C6 94.298 C2 H7 H11 131.871
C2 H8 C5 94.298 C2 H8 H12 131.871
C4 C2 H7 118.913 C4 C2 H8 118.913
C5 H8 H12 133.724 C6 H7 H11 133.724
H7 C6 H10 133.724 H8 C5 H9 133.724

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