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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/TZVP


Point group is D3h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.8809 0.7801   0.7801 0.8809 0.0000
C2 -0.7629 -0.4404 0.7801   0.7801 -0.4404 -0.7629
C3 0.7629 -0.4404 0.7801   0.7801 -0.4404 0.7629
C4 0.0000 0.8809 -0.7801   -0.7801 0.8809 0.0000
C5 0.7629 -0.4404 -0.7801   -0.7801 -0.4404 0.7629
C6 -0.7629 -0.4404 -0.7801   -0.7801 -0.4404 -0.7629
H7 0.0000 1.6799 1.5201   1.5201 1.6799 0.0000
H8 -1.4548 -0.8399 1.5201   1.5201 -0.8399 -1.4548
H9 1.4548 -0.8399 1.5201   1.5201 -0.8399 1.4548
H10 0.0000 1.6799 -1.5201   -1.5201 1.6799 0.0000
H11 1.4548 -0.8399 -1.5201   -1.5201 -0.8399 1.4548
H12 -1.4548 -0.8399 -1.5201   -1.5201 -0.8399 -1.4548
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12
C1 1.5257 1.5257 1.5601 2.1821 2.1821 1.0890 2.3718 2.3718 2.4349 3.2200 3.2200
C2 1.5257 1.5257 2.1821 2.1821 1.5601 2.3718 1.0890 2.3718 3.2200 3.2200 2.4349
C3 1.5257 1.5257 2.1821 1.5601 2.1821 2.3718 2.3718 1.0890 3.2200 2.4349 3.2200
C4 1.5601 2.1821 2.1821 1.5257 1.5257 2.4349 3.2200 3.2200 1.0890 2.3718 2.3718
C5 2.1821 2.1821 1.5601 1.5257 1.5257 3.2200 3.2200 2.4349 2.3718 1.0890 2.3718
C6 2.1821 1.5601 2.1821 1.5257 1.5257 3.2200 2.4349 3.2200 2.3718 2.3718 1.0890
H7 1.0890 2.3718 2.3718 2.4349 3.2200 3.2200 2.9096 2.9096 3.0402 4.2081 4.2081
H8 2.3718 1.0890 2.3718 3.2200 3.2200 2.4349 2.9096 2.9096 4.2081 4.2081 3.0402
H9 2.3718 2.3718 1.0890 3.2200 2.4349 3.2200 2.9096 2.9096 4.2081 3.0402 4.2081
H10 2.4349 3.2200 3.2200 1.0890 2.3718 2.3718 3.0402 4.2081 4.2081 2.9096 2.9096
H11 3.2200 3.2200 2.4349 2.3718 1.0890 2.3718 4.2081 4.2081 3.0402 2.9096 2.9096
H12 3.2200 2.4349 3.2200 2.3718 2.3718 1.0890 4.2081 3.0402 4.2081 2.9096 2.9096
Maximum atom distance is 4.2081Å between atoms H8 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 129.447 C1 C3 H9 129.447
C1 C4 H10 132.806 C2 C1 H7 129.447
C2 C3 H9 129.447 C2 C6 H12 132.806
C3 C1 H7 129.447 C3 C2 H8 129.447
C3 C5 H11 132.806 C4 C1 H7 132.806
C4 C5 H11 129.447 C4 C6 H12 129.447
C5 C3 H9 132.806 C5 C4 H10 129.447
C5 C6 H12 129.447 C6 C2 H8 132.806
C6 C4 H10 129.447 C6 C5 H11 129.447

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