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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

wB97X-D/3-21G


Point group is Oh
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.7923 0.7923 0.7923   0.7923 0.7923 0.7923
C2 -0.7923 0.7923 0.7923   0.7923 0.7923 -0.7923
C3 0.7923 0.7923 -0.7923   -0.7923 0.7923 0.7923
C4 -0.7923 0.7923 -0.7923   -0.7923 0.7923 -0.7923
C5 0.7923 -0.7923 0.7923   0.7923 -0.7923 0.7923
C6 -0.7923 -0.7923 0.7923   0.7923 -0.7923 -0.7923
C7 0.7923 -0.7923 -0.7923   -0.7923 -0.7923 0.7923
C8 -0.7923 -0.7923 -0.7923   -0.7923 -0.7923 -0.7923
H9 1.4185 1.4185 1.4185   1.4185 1.4185 1.4185
H10 -1.4185 1.4185 1.4185   1.4185 1.4185 -1.4185
H11 1.4185 1.4185 -1.4185   -1.4185 1.4185 1.4185
H12 -1.4185 1.4185 -1.4185   -1.4185 1.4185 -1.4185
H13 1.4185 -1.4185 1.4185   1.4185 -1.4185 1.4185
H14 -1.4185 -1.4185 1.4185   1.4185 -1.4185 -1.4185
H15 1.4185 -1.4185 -1.4185   -1.4185 -1.4185 1.4185
H16 -1.4185 -1.4185 -1.4185   -1.4185 -1.4185 -1.4185
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 C8 H9 H10 H11 H12 H13 H14 H15 H16
C1 1.5847 1.5847 2.2411 1.5847 2.2411 2.2411 2.7447 1.0845 2.3815 2.3815 3.1886 2.3815 3.1886 3.1886 3.8292
C2 1.5847 2.2411 1.5847 2.2411 1.5847 2.7447 2.2411 2.3815 1.0845 3.1886 2.3815 3.1886 2.3815 3.8292 3.1886
C3 1.5847 2.2411 1.5847 2.2411 2.7447 1.5847 2.2411 2.3815 3.1886 1.0845 2.3815 3.1886 3.8292 2.3815 3.1886
C4 2.2411 1.5847 1.5847 2.7447 2.2411 2.2411 1.5847 3.1886 2.3815 2.3815 1.0845 3.8292 3.1886 3.1886 2.3815
C5 1.5847 2.2411 2.2411 2.7447 1.5847 1.5847 2.2411 2.3815 3.1886 3.1886 3.8292 1.0845 2.3815 2.3815 3.1886
C6 2.2411 1.5847 2.7447 2.2411 1.5847 2.2411 1.5847 3.1886 2.3815 3.8292 3.1886 2.3815 1.0845 3.1886 2.3815
C7 2.2411 2.7447 1.5847 2.2411 1.5847 2.2411 1.5847 3.1886 3.8292 2.3815 3.1886 2.3815 3.1886 1.0845 2.3815
C8 2.7447 2.2411 2.2411 1.5847 2.2411 1.5847 1.5847 3.8292 3.1886 3.1886 2.3815 3.1886 2.3815 2.3815 1.0845
H9 1.0845 2.3815 2.3815 3.1886 2.3815 3.1886 3.1886 3.8292 2.8369 2.8369 4.0120 2.8369 4.0120 4.0120 4.9137
H10 2.3815 1.0845 3.1886 2.3815 3.1886 2.3815 3.8292 3.1886 2.8369 4.0120 2.8369 4.0120 2.8369 4.9137 4.0120
H11 2.3815 3.1886 1.0845 2.3815 3.1886 3.8292 2.3815 3.1886 2.8369 4.0120 2.8369 4.0120 4.9137 2.8369 4.0120
H12 3.1886 2.3815 2.3815 1.0845 3.8292 3.1886 3.1886 2.3815 4.0120 2.8369 2.8369 4.9137 4.0120 4.0120 2.8369
H13 2.3815 3.1886 3.1886 3.8292 1.0845 2.3815 2.3815 3.1886 2.8369 4.0120 4.0120 4.9137 2.8369 2.8369 4.0120
H14 3.1886 2.3815 3.8292 3.1886 2.3815 1.0845 3.1886 2.3815 4.0120 2.8369 4.9137 4.0120 2.8369 4.0120 2.8369
H15 3.1886 3.8292 2.3815 3.1886 2.3815 3.1886 1.0845 2.3815 4.0120 4.9137 2.8369 4.0120 2.8369 4.0120 2.8369
H16 3.8292 3.1886 3.1886 2.3815 3.1886 2.3815 2.3815 1.0845 4.9137 4.0120 4.0120 2.8369 4.0120 2.8369 2.8369
Maximum atom distance is 4.9137Å 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.