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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=

MP2/daug-cc-pVDZ


Point group is D3h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.8874 0.7823   0.7823 0.7609 0.4566
C2 -0.7685 -0.4437 0.7823   0.7823 0.0149 -0.8873
C3 0.7685 -0.4437 0.7823   0.7823 -0.7759 0.4307
C4 0.0000 0.8874 -0.7823   -0.7823 0.7609 0.4566
C5 0.7685 -0.4437 -0.7823   -0.7823 -0.7759 0.4307
C6 -0.7685 -0.4437 -0.7823   -0.7823 0.0149 -0.8873
H7 0.0000 1.6844 1.5259   1.5259 1.4444 0.8666
H8 -1.4587 -0.8422 1.5259   1.5259 0.0283 -1.6842
H9 1.4587 -0.8422 1.5259   1.5259 -1.4727 0.8175
H10 0.0000 1.6844 -1.5259   -1.5259 1.4444 0.8666
H11 1.4587 -0.8422 -1.5259   -1.5259 -1.4727 0.8175
H12 -1.4587 -0.8422 -1.5259   -1.5259 0.0283 -1.6842
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12
C1 1.5370 1.5370 1.5645 2.1932 2.1932 1.0901 2.3817 2.3817 2.4419 3.2322 3.2322
C2 1.5370 1.5370 2.1932 2.1932 1.5645 2.3817 1.0901 2.3817 3.2322 3.2322 2.4419
C3 1.5370 1.5370 2.1932 1.5645 2.1932 2.3817 2.3817 1.0901 3.2322 2.4419 3.2322
C4 1.5645 2.1932 2.1932 1.5370 1.5370 2.4419 3.2322 3.2322 1.0901 2.3817 2.3817
C5 2.1932 2.1932 1.5645 1.5370 1.5370 3.2322 3.2322 2.4419 2.3817 1.0901 2.3817
C6 2.1932 1.5645 2.1932 1.5370 1.5370 3.2322 2.4419 3.2322 2.3817 2.3817 1.0901
H7 1.0901 2.3817 2.3817 2.4419 3.2322 3.2322 2.9175 2.9175 3.0519 4.2220 4.2220
H8 2.3817 1.0901 2.3817 3.2322 3.2322 2.4419 2.9175 2.9175 4.2220 4.2220 3.0519
H9 2.3817 2.3817 1.0901 3.2322 2.4419 3.2322 2.9175 2.9175 4.2220 3.0519 4.2220
H10 2.4419 3.2322 3.2322 1.0901 2.3817 2.3817 3.0519 4.2220 4.2220 2.9175 2.9175
H11 3.2322 3.2322 2.4419 2.3817 1.0901 2.3817 4.2220 4.2220 3.0519 2.9175 2.9175
H12 3.2322 2.4419 3.2322 2.3817 2.3817 1.0901 4.2220 3.0519 4.2220 2.9175 2.9175
Maximum atom distance is 4.2220Å 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 129.286 C1 C3 H9 129.286
C1 C4 H10 133.018 C2 C1 H7 129.286
C2 C3 H9 129.286 C2 C6 H12 133.018
C3 C1 H7 129.286 C3 C2 H8 129.286
C3 C5 H11 133.018 C4 C1 H7 133.018
C4 C5 H11 129.286 C4 C6 H12 129.286
C5 C3 H9 133.018 C5 C4 H10 129.286
C5 C6 H12 129.286 C6 C2 H8 133.018
C6 C4 H10 129.286 C6 C5 H11 129.286

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