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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

B2PLYP/TZVP


Point group is Oh
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.7841 0.7841 0.7841   0.7841 0.7841 0.7841
C2 -0.7841 0.7841 0.7841   -0.7841 0.7841 0.7841
C3 0.7841 0.7841 -0.7841   0.7841 0.7841 -0.7841
C4 -0.7841 0.7841 -0.7841   -0.7841 0.7841 -0.7841
C5 0.7841 -0.7841 0.7841   0.7841 -0.7841 0.7841
C6 -0.7841 -0.7841 0.7841   -0.7841 -0.7841 0.7841
C7 0.7841 -0.7841 -0.7841   0.7841 -0.7841 -0.7841
C8 -0.7841 -0.7841 -0.7841   -0.7841 -0.7841 -0.7841
H9 1.4114 1.4114 1.4114   1.4114 1.4114 1.4114
H10 -1.4114 1.4114 1.4114   -1.4114 1.4114 1.4114
H11 1.4114 1.4114 -1.4114   1.4114 1.4114 -1.4114
H12 -1.4114 1.4114 -1.4114   -1.4114 1.4114 -1.4114
H13 1.4114 -1.4114 1.4114   1.4114 -1.4114 1.4114
H14 -1.4114 -1.4114 1.4114   -1.4114 -1.4114 1.4114
H15 1.4114 -1.4114 -1.4114   1.4114 -1.4114 -1.4114
H16 -1.4114 -1.4114 -1.4114   -1.4114 -1.4114 -1.4114
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 C8 H9 H10 H11 H12 H13 H14 H15 H16
C1 1.5682 1.5682 2.2178 1.5682 2.2178 2.2178 2.7162 1.0866 2.3680 2.3680 3.1677 2.3680 3.1677 3.1677 3.8028
C2 1.5682 2.2178 1.5682 2.2178 1.5682 2.7162 2.2178 2.3680 1.0866 3.1677 2.3680 3.1677 2.3680 3.8028 3.1677
C3 1.5682 2.2178 1.5682 2.2178 2.7162 1.5682 2.2178 2.3680 3.1677 1.0866 2.3680 3.1677 3.8028 2.3680 3.1677
C4 2.2178 1.5682 1.5682 2.7162 2.2178 2.2178 1.5682 3.1677 2.3680 2.3680 1.0866 3.8028 3.1677 3.1677 2.3680
C5 1.5682 2.2178 2.2178 2.7162 1.5682 1.5682 2.2178 2.3680 3.1677 3.1677 3.8028 1.0866 2.3680 2.3680 3.1677
C6 2.2178 1.5682 2.7162 2.2178 1.5682 2.2178 1.5682 3.1677 2.3680 3.8028 3.1677 2.3680 1.0866 3.1677 2.3680
C7 2.2178 2.7162 1.5682 2.2178 1.5682 2.2178 1.5682 3.1677 3.8028 2.3680 3.1677 2.3680 3.1677 1.0866 2.3680
C8 2.7162 2.2178 2.2178 1.5682 2.2178 1.5682 1.5682 3.8028 3.1677 3.1677 2.3680 3.1677 2.3680 2.3680 1.0866
H9 1.0866 2.3680 2.3680 3.1677 2.3680 3.1677 3.1677 3.8028 2.8229 2.8229 3.9922 2.8229 3.9922 3.9922 4.8894
H10 2.3680 1.0866 3.1677 2.3680 3.1677 2.3680 3.8028 3.1677 2.8229 3.9922 2.8229 3.9922 2.8229 4.8894 3.9922
H11 2.3680 3.1677 1.0866 2.3680 3.1677 3.8028 2.3680 3.1677 2.8229 3.9922 2.8229 3.9922 4.8894 2.8229 3.9922
H12 3.1677 2.3680 2.3680 1.0866 3.8028 3.1677 3.1677 2.3680 3.9922 2.8229 2.8229 4.8894 3.9922 3.9922 2.8229
H13 2.3680 3.1677 3.1677 3.8028 1.0866 2.3680 2.3680 3.1677 2.8229 3.9922 3.9922 4.8894 2.8229 2.8229 3.9922
H14 3.1677 2.3680 3.8028 3.1677 2.3680 1.0866 3.1677 2.3680 3.9922 2.8229 4.8894 3.9922 2.8229 3.9922 2.8229
H15 3.1677 3.8028 2.3680 3.1677 2.3680 3.1677 1.0866 2.3680 3.9922 4.8894 2.8229 3.9922 2.8229 3.9922 2.8229
H16 3.8028 3.1677 3.1677 2.3680 3.1677 2.3680 2.3680 1.0866 4.8894 3.9922 3.9922 2.8229 3.9922 2.8229 2.8229
Maximum atom distance is 4.8894Å 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.