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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

HF/aug-cc-pVDZ


Point group is Oh
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.7812 0.7812 0.7812   0.0000 1.1047 0.7812
C2 -0.7812 0.7812 0.7812   -1.1047 0.0000 0.7812
C3 0.7812 0.7812 -0.7812   0.0000 1.1047 -0.7812
C4 -0.7812 0.7812 -0.7812   -1.1047 0.0000 -0.7812
C5 0.7812 -0.7812 0.7812   1.1047 0.0000 0.7812
C6 -0.7812 -0.7812 0.7812   0.0000 -1.1047 0.7812
C7 0.7812 -0.7812 -0.7812   1.1047 0.0000 -0.7812
C8 -0.7812 -0.7812 -0.7812   0.0000 -1.1047 -0.7812
H9 1.4082 1.4082 1.4082   0.0000 1.9915 1.4082
H10 -1.4082 1.4082 1.4082   -1.9915 0.0000 1.4082
H11 1.4082 1.4082 -1.4082   0.0000 1.9915 -1.4082
H12 -1.4082 1.4082 -1.4082   -1.9915 0.0000 -1.4082
H13 1.4082 -1.4082 1.4082   1.9915 0.0000 1.4082
H14 -1.4082 -1.4082 1.4082   0.0000 -1.9915 1.4082
H15 1.4082 -1.4082 -1.4082   1.9915 0.0000 -1.4082
H16 -1.4082 -1.4082 -1.4082   0.0000 -1.9915 -1.4082
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 C8 H9 H10 H11 H12 H13 H14 H15 H16
C1 1.5623 1.5623 2.2095 1.5623 2.2095 2.2095 2.7061 1.0860 2.3621 2.3621 3.1590 2.3621 3.1590 3.1590 3.7920
C2 1.5623 2.2095 1.5623 2.2095 1.5623 2.7061 2.2095 2.3621 1.0860 3.1590 2.3621 3.1590 2.3621 3.7920 3.1590
C3 1.5623 2.2095 1.5623 2.2095 2.7061 1.5623 2.2095 2.3621 3.1590 1.0860 2.3621 3.1590 3.7920 2.3621 3.1590
C4 2.2095 1.5623 1.5623 2.7061 2.2095 2.2095 1.5623 3.1590 2.3621 2.3621 1.0860 3.7920 3.1590 3.1590 2.3621
C5 1.5623 2.2095 2.2095 2.7061 1.5623 1.5623 2.2095 2.3621 3.1590 3.1590 3.7920 1.0860 2.3621 2.3621 3.1590
C6 2.2095 1.5623 2.7061 2.2095 1.5623 2.2095 1.5623 3.1590 2.3621 3.7920 3.1590 2.3621 1.0860 3.1590 2.3621
C7 2.2095 2.7061 1.5623 2.2095 1.5623 2.2095 1.5623 3.1590 3.7920 2.3621 3.1590 2.3621 3.1590 1.0860 2.3621
C8 2.7061 2.2095 2.2095 1.5623 2.2095 1.5623 1.5623 3.7920 3.1590 3.1590 2.3621 3.1590 2.3621 2.3621 1.0860
H9 1.0860 2.3621 2.3621 3.1590 2.3621 3.1590 3.1590 3.7920 2.8163 2.8163 3.9829 2.8163 3.9829 3.9829 4.8780
H10 2.3621 1.0860 3.1590 2.3621 3.1590 2.3621 3.7920 3.1590 2.8163 3.9829 2.8163 3.9829 2.8163 4.8780 3.9829
H11 2.3621 3.1590 1.0860 2.3621 3.1590 3.7920 2.3621 3.1590 2.8163 3.9829 2.8163 3.9829 4.8780 2.8163 3.9829
H12 3.1590 2.3621 2.3621 1.0860 3.7920 3.1590 3.1590 2.3621 3.9829 2.8163 2.8163 4.8780 3.9829 3.9829 2.8163
H13 2.3621 3.1590 3.1590 3.7920 1.0860 2.3621 2.3621 3.1590 2.8163 3.9829 3.9829 4.8780 2.8163 2.8163 3.9829
H14 3.1590 2.3621 3.7920 3.1590 2.3621 1.0860 3.1590 2.3621 3.9829 2.8163 4.8780 3.9829 2.8163 3.9829 2.8163
H15 3.1590 3.7920 2.3621 3.1590 2.3621 3.1590 1.0860 2.3621 3.9829 4.8780 2.8163 3.9829 2.8163 3.9829 2.8163
H16 3.7920 3.1590 3.1590 2.3621 3.1590 2.3621 2.3621 1.0860 4.8780 3.9829 3.9829 2.8163 3.9829 2.8163 2.8163
Maximum atom distance is 4.8780Å 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.