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Geometry for C8H8 (cubane) 1A1G OH

1910171554
InChI=1S/C8H8/c1-2-5-3(1)7-4(1)6(2)8(5)7/h1-8H INChIKey=TXWRERCHRDBNLG-UHFFFAOYSA-N

PBE1PBE/aug-cc-pVDZ


Point group is Oh
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.7818 0.7818 0.7818   0.7818 0.7818 0.7818
C2 -0.7818 0.7818 0.7818   0.7818 0.7818 -0.7818
C3 0.7818 0.7818 -0.7818   -0.7818 0.7818 0.7818
C4 -0.7818 0.7818 -0.7818   -0.7818 0.7818 -0.7818
C5 0.7818 -0.7818 0.7818   0.7818 -0.7818 0.7818
C6 -0.7818 -0.7818 0.7818   0.7818 -0.7818 -0.7818
C7 0.7818 -0.7818 -0.7818   -0.7818 -0.7818 0.7818
C8 -0.7818 -0.7818 -0.7818   -0.7818 -0.7818 -0.7818
H9 1.4142 1.4142 1.4142   1.4142 1.4142 1.4142
H10 -1.4142 1.4142 1.4142   1.4142 1.4142 -1.4142
H11 1.4142 1.4142 -1.4142   -1.4142 1.4142 1.4142
H12 -1.4142 1.4142 -1.4142   -1.4142 1.4142 -1.4142
H13 1.4142 -1.4142 1.4142   1.4142 -1.4142 1.4142
H14 -1.4142 -1.4142 1.4142   1.4142 -1.4142 -1.4142
H15 1.4142 -1.4142 -1.4142   -1.4142 -1.4142 1.4142
H16 -1.4142 -1.4142 -1.4142   -1.4142 -1.4142 -1.4142
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 C8 H9 H10 H11 H12 H13 H14 H15 H16
C1 1.5636 1.5636 2.2113 1.5636 2.2113 2.2113 2.7083 1.0953 2.3711 2.3711 3.1693 2.3711 3.1693 3.1693 3.8036
C2 1.5636 2.2113 1.5636 2.2113 1.5636 2.7083 2.2113 2.3711 1.0953 3.1693 2.3711 3.1693 2.3711 3.8036 3.1693
C3 1.5636 2.2113 1.5636 2.2113 2.7083 1.5636 2.2113 2.3711 3.1693 1.0953 2.3711 3.1693 3.8036 2.3711 3.1693
C4 2.2113 1.5636 1.5636 2.7083 2.2113 2.2113 1.5636 3.1693 2.3711 2.3711 1.0953 3.8036 3.1693 3.1693 2.3711
C5 1.5636 2.2113 2.2113 2.7083 1.5636 1.5636 2.2113 2.3711 3.1693 3.1693 3.8036 1.0953 2.3711 2.3711 3.1693
C6 2.2113 1.5636 2.7083 2.2113 1.5636 2.2113 1.5636 3.1693 2.3711 3.8036 3.1693 2.3711 1.0953 3.1693 2.3711
C7 2.2113 2.7083 1.5636 2.2113 1.5636 2.2113 1.5636 3.1693 3.8036 2.3711 3.1693 2.3711 3.1693 1.0953 2.3711
C8 2.7083 2.2113 2.2113 1.5636 2.2113 1.5636 1.5636 3.8036 3.1693 3.1693 2.3711 3.1693 2.3711 2.3711 1.0953
H9 1.0953 2.3711 2.3711 3.1693 2.3711 3.1693 3.1693 3.8036 2.8283 2.8283 3.9999 2.8283 3.9999 3.9999 4.8988
H10 2.3711 1.0953 3.1693 2.3711 3.1693 2.3711 3.8036 3.1693 2.8283 3.9999 2.8283 3.9999 2.8283 4.8988 3.9999
H11 2.3711 3.1693 1.0953 2.3711 3.1693 3.8036 2.3711 3.1693 2.8283 3.9999 2.8283 3.9999 4.8988 2.8283 3.9999
H12 3.1693 2.3711 2.3711 1.0953 3.8036 3.1693 3.1693 2.3711 3.9999 2.8283 2.8283 4.8988 3.9999 3.9999 2.8283
H13 2.3711 3.1693 3.1693 3.8036 1.0953 2.3711 2.3711 3.1693 2.8283 3.9999 3.9999 4.8988 2.8283 2.8283 3.9999
H14 3.1693 2.3711 3.8036 3.1693 2.3711 1.0953 3.1693 2.3711 3.9999 2.8283 4.8988 3.9999 2.8283 3.9999 2.8283
H15 3.1693 3.8036 2.3711 3.1693 2.3711 3.1693 1.0953 2.3711 3.9999 4.8988 2.8283 3.9999 2.8283 3.9999 2.8283
H16 3.8036 3.1693 3.1693 2.3711 3.1693 2.3711 2.3711 1.0953 4.8988 3.9999 3.9999 2.8283 3.9999 2.8283 2.8283
Maximum atom distance is 4.8988Å between atoms H9 and H16.
picture of cubane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C4 90.000 C1 C2 C6 90.000
C1 C3 C4 90.000 C1 C3 C7 90.000
C1 C5 C6 90.000 C1 C5 C7 90.000
C2 C1 C3 90.000 C2 C1 C5 90.000
C2 C4 C3 90.000 C2 C4 C8 90.000
C2 C6 C5 90.000 C2 C6 C8 90.000
C3 C1 C5 90.000 C3 C4 C8 90.000
C3 C7 C5 90.000 C3 C7 C8 90.000
C4 C2 C6 90.000 C4 C3 C7 90.000
C4 C8 C6 90.000 C4 C8 C7 90.000
C5 C6 C8 90.000 C5 C7 C8 90.000
C6 C5 C7 90.000 C6 C8 C7 90.000
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H10 125.264 C1 C3 H11 125.264
C1 C5 H13 125.264 C2 C1 H9 125.264
C2 C4 H12 125.264 C2 C6 H14 125.264
C3 C1 H9 125.264 C3 C4 H12 125.264
C3 C7 H15 125.264 C4 C2 H10 125.264
C4 C3 H11 125.264 C4 C8 H16 125.264
C5 C1 H9 125.264 C5 C6 H14 125.264
C5 C7 H15 125.264 C6 C2 H10 125.264
C6 C5 H13 125.264 C6 C8 H16 125.264
C7 C3 H11 125.264 C7 C5 H13 125.264
C7 C8 H16 125.264 C8 C4 H12 125.264
C8 C6 H14 125.264 C8 C7 H15 125.264

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