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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=

PBEPBEultrafine/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 0.8844 0.7818   0.8844 0.7818 0.0000
C2 -0.7659 -0.4422 0.7818   -0.4422 0.7818 -0.7659
C3 0.7659 -0.4422 0.7818   -0.4422 0.7818 0.7659
C4 0.0000 0.8844 -0.7818   0.8844 -0.7818 0.0000
C5 0.7659 -0.4422 -0.7818   -0.4422 -0.7818 0.7659
C6 -0.7659 -0.4422 -0.7818   -0.4422 -0.7818 -0.7659
H7 0.0000 1.6884 1.5268   1.6884 1.5268 0.0000
H8 -1.4622 -0.8442 1.5268   -0.8442 1.5268 -1.4622
H9 1.4622 -0.8442 1.5268   -0.8442 1.5268 1.4622
H10 0.0000 1.6884 -1.5268   1.6884 -1.5268 0.0000
H11 1.4622 -0.8442 -1.5268   -0.8442 -1.5268 1.4622
H12 -1.4622 -0.8442 -1.5268   -0.8442 -1.5268 -1.4622
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12
C1 1.5318 1.5318 1.5636 2.1889 2.1889 1.0961 2.3835 2.3835 2.4446 3.2335 3.2335
C2 1.5318 1.5319 2.1889 2.1889 1.5636 2.3835 1.0961 2.3835 3.2335 3.2335 2.4446
C3 1.5318 1.5319 2.1889 1.5636 2.1889 2.3835 2.3835 1.0961 3.2335 2.4446 3.2335
C4 1.5636 2.1889 2.1889 1.5318 1.5318 2.4446 3.2335 3.2335 1.0961 2.3835 2.3835
C5 2.1889 2.1889 1.5636 1.5318 1.5319 3.2335 3.2335 2.4446 2.3835 1.0961 2.3835
C6 2.1889 1.5636 2.1889 1.5318 1.5319 3.2335 2.4446 3.2335 2.3835 2.3835 1.0961
H7 1.0961 2.3835 2.3835 2.4446 3.2335 3.2335 2.9244 2.9244 3.0536 4.2280 4.2280
H8 2.3835 1.0961 2.3835 3.2335 3.2335 2.4446 2.9244 2.9244 4.2280 4.2280 3.0536
H9 2.3835 2.3835 1.0961 3.2335 2.4446 3.2335 2.9244 2.9244 4.2280 3.0536 4.2280
H10 2.4446 3.2335 3.2335 1.0961 2.3835 2.3835 3.0536 4.2280 4.2280 2.9244 2.9244
H11 3.2335 3.2335 2.4446 2.3835 1.0961 2.3835 4.2280 4.2280 3.0536 2.9244 2.9244
H12 3.2335 2.4446 3.2335 2.3835 2.3835 1.0961 4.2280 3.0536 4.2280 2.9244 2.9244
Maximum atom distance is 4.2280Å 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 129.437 C1 C3 H9 129.437
C1 C4 H10 132.820 C2 C1 H7 129.437
C2 C3 H9 129.437 C2 C6 H12 132.820
C3 C1 H7 129.437 C3 C2 H8 129.437
C3 C5 H11 132.820 C4 C1 H7 132.820
C4 C5 H11 129.437 C4 C6 H12 129.437
C5 C3 H9 132.820 C5 C4 H10 129.437
C5 C6 H12 129.437 C6 C2 H8 132.820
C6 C4 H10 129.437 C6 C5 H11 129.437

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