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Geometry for C6H6 (Prismane) 1A1' D3H

1910171554
InChI=1S/C6H6/c1-2-3(1)6-4(1)5(2)6/h1-6H/t1-,2+,3-,4+,5-,6+ INChIKey=

TPSSh/aug-cc-pVDZ


Point group is D3h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.8805 0.7790   0.8805 0.7790 0.0000
C2 -0.7625 -0.4402 0.7790   -0.4402 0.7790 -0.7625
C3 0.7625 -0.4402 0.7790   -0.4402 0.7790 0.7625
C4 0.0000 0.8805 -0.7790   0.8805 -0.7790 0.0000
C5 0.7625 -0.4402 -0.7790   -0.4402 -0.7790 0.7625
C6 -0.7625 -0.4402 -0.7790   -0.4402 -0.7790 -0.7625
H7 0.0000 1.6798 1.5180   1.6798 1.5180 0.0000
H8 -1.4547 -0.8399 1.5180   -0.8399 1.5180 -1.4547
H9 1.4547 -0.8399 1.5180   -0.8399 1.5180 1.4547
H10 0.0000 1.6798 -1.5180   1.6798 -1.5180 0.0000
H11 1.4547 -0.8399 -1.5180   -0.8399 -1.5180 1.4547
H12 -1.4547 -0.8399 -1.5180   -0.8399 -1.5180 -1.4547
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12
C1 1.5250 1.5250 1.5580 2.1801 2.1801 1.0886 2.3711 2.3711 2.4321 3.2175 3.2175
C2 1.5250 1.5250 2.1801 2.1801 1.5580 2.3711 1.0886 2.3711 3.2175 3.2175 2.4321
C3 1.5250 1.5250 2.1801 1.5580 2.1801 2.3711 2.3711 1.0886 3.2175 2.4321 3.2175
C4 1.5580 2.1801 2.1801 1.5250 1.5250 2.4321 3.2175 3.2175 1.0886 2.3711 2.3711
C5 2.1801 2.1801 1.5580 1.5250 1.5250 3.2175 3.2175 2.4321 2.3711 1.0886 2.3711
C6 2.1801 1.5580 2.1801 1.5250 1.5250 3.2175 2.4321 3.2175 2.3711 2.3711 1.0886
H7 1.0886 2.3711 2.3711 2.4321 3.2175 3.2175 2.9095 2.9095 3.0360 4.2050 4.2050
H8 2.3711 1.0886 2.3711 3.2175 3.2175 2.4321 2.9095 2.9095 4.2050 4.2050 3.0360
H9 2.3711 2.3711 1.0886 3.2175 2.4321 3.2175 2.9095 2.9095 4.2050 3.0360 4.2050
H10 2.4321 3.2175 3.2175 1.0886 2.3711 2.3711 3.0360 4.2050 4.2050 2.9095 2.9095
H11 3.2175 3.2175 2.4321 2.3711 1.0886 2.3711 4.2050 4.2050 3.0360 2.9095 2.9095
H12 3.2175 2.4321 3.2175 2.3711 2.3711 1.0886 4.2050 3.0360 4.2050 2.9095 2.9095
Maximum atom distance is 4.2050Å between atoms H7 and H11.
picture of Prismane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C3 60.000 C1 C2 C6 90.000
C1 C3 C2 60.000 C1 C3 C5 90.000
C1 C4 C5 90.000 C1 C4 C6 90.000
C2 C1 C3 60.000 C2 C1 C4 90.000
C2 C3 C5 90.000 C2 C6 C4 90.000
C2 C6 C5 90.000 C3 C1 C4 90.000
C3 C2 C6 90.000 C3 C5 C4 90.000
C3 C5 C6 90.000 C4 C5 C6 60.000
C5 C4 C6 60.000 C6 C4 C5 60.000
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 129.486 C1 C3 H9 129.486
C1 C4 H10 132.756 C2 C1 H7 129.486
C2 C3 H9 129.486 C2 C6 H12 132.756
C3 C1 H7 129.486 C3 C2 H8 129.486
C3 C5 H11 132.756 C4 C1 H7 132.756
C4 C5 H11 129.486 C4 C6 H12 129.486
C5 C3 H9 132.756 C5 C4 H10 129.486
C5 C6 H12 129.486 C6 C2 H8 132.756
C6 C4 H10 129.486 C6 C5 H11 129.486

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