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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

B3PW91/6-311G*


Point group is Oh
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.7822 0.7822 0.7822   0.7822 0.7822 0.7822
C2 -0.7822 0.7822 0.7822   0.7822 0.7822 -0.7822
C3 0.7822 0.7822 -0.7822   -0.7822 0.7822 0.7822
C4 -0.7822 0.7822 -0.7822   -0.7822 0.7822 -0.7822
C5 0.7822 -0.7822 0.7822   0.7822 -0.7822 0.7822
C6 -0.7822 -0.7822 0.7822   0.7822 -0.7822 -0.7822
C7 0.7822 -0.7822 -0.7822   -0.7822 -0.7822 0.7822
C8 -0.7822 -0.7822 -0.7822   -0.7822 -0.7822 -0.7822
H9 1.4118 1.4118 1.4118   1.4118 1.4118 1.4118
H10 -1.4118 1.4118 1.4118   1.4118 1.4118 -1.4118
H11 1.4118 1.4118 -1.4118   -1.4118 1.4118 1.4118
H12 -1.4118 1.4118 -1.4118   -1.4118 1.4118 -1.4118
H13 1.4118 -1.4118 1.4118   1.4118 -1.4118 1.4118
H14 -1.4118 -1.4118 1.4118   1.4118 -1.4118 -1.4118
H15 1.4118 -1.4118 -1.4118   -1.4118 -1.4118 1.4118
H16 -1.4118 -1.4118 -1.4118   -1.4118 -1.4118 -1.4118
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 C8 H9 H10 H11 H12 H13 H14 H15 H16
C1 1.5645 1.5645 2.2125 1.5645 2.2125 2.2125 2.7098 1.0904 2.3678 2.3678 3.1661 2.3678 3.1661 3.1661 3.8002
C2 1.5645 2.2125 1.5645 2.2125 1.5645 2.7098 2.2125 2.3678 1.0904 3.1661 2.3678 3.1661 2.3678 3.8002 3.1661
C3 1.5645 2.2125 1.5645 2.2125 2.7098 1.5645 2.2125 2.3678 3.1661 1.0904 2.3678 3.1661 3.8002 2.3678 3.1661
C4 2.2125 1.5645 1.5645 2.7098 2.2125 2.2125 1.5645 3.1661 2.3678 2.3678 1.0904 3.8002 3.1661 3.1661 2.3678
C5 1.5645 2.2125 2.2125 2.7098 1.5645 1.5645 2.2125 2.3678 3.1661 3.1661 3.8002 1.0904 2.3678 2.3678 3.1661
C6 2.2125 1.5645 2.7098 2.2125 1.5645 2.2125 1.5645 3.1661 2.3678 3.8002 3.1661 2.3678 1.0904 3.1661 2.3678
C7 2.2125 2.7098 1.5645 2.2125 1.5645 2.2125 1.5645 3.1661 3.8002 2.3678 3.1661 2.3678 3.1661 1.0904 2.3678
C8 2.7098 2.2125 2.2125 1.5645 2.2125 1.5645 1.5645 3.8002 3.1661 3.1661 2.3678 3.1661 2.3678 2.3678 1.0904
H9 1.0904 2.3678 2.3678 3.1661 2.3678 3.1661 3.1661 3.8002 2.8236 2.8236 3.9932 2.8236 3.9932 3.9932 4.8906
H10 2.3678 1.0904 3.1661 2.3678 3.1661 2.3678 3.8002 3.1661 2.8236 3.9932 2.8236 3.9932 2.8236 4.8906 3.9932
H11 2.3678 3.1661 1.0904 2.3678 3.1661 3.8002 2.3678 3.1661 2.8236 3.9932 2.8236 3.9932 4.8906 2.8236 3.9932
H12 3.1661 2.3678 2.3678 1.0904 3.8002 3.1661 3.1661 2.3678 3.9932 2.8236 2.8236 4.8906 3.9932 3.9932 2.8236
H13 2.3678 3.1661 3.1661 3.8002 1.0904 2.3678 2.3678 3.1661 2.8236 3.9932 3.9932 4.8906 2.8236 2.8236 3.9932
H14 3.1661 2.3678 3.8002 3.1661 2.3678 1.0904 3.1661 2.3678 3.9932 2.8236 4.8906 3.9932 2.8236 3.9932 2.8236
H15 3.1661 3.8002 2.3678 3.1661 2.3678 3.1661 1.0904 2.3678 3.9932 4.8906 2.8236 3.9932 2.8236 3.9932 2.8236
H16 3.8002 3.1661 3.1661 2.3678 3.1661 2.3678 2.3678 1.0904 4.8906 3.9932 3.9932 2.8236 3.9932 2.8236 2.8236
Maximum atom distance is 4.8906Å 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.