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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/CEP-31G*


Point group is Oh
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.7839 0.7839 0.7839   0.3506 0.7839 1.0517
C2 -0.7839 0.7839 0.7839   1.0517 0.7839 -0.3506
C3 0.7839 0.7839 -0.7839   0.3506 -0.7839 1.0517
C4 -0.7839 0.7839 -0.7839   1.0517 -0.7839 -0.3506
C5 0.7839 -0.7839 0.7839   -1.0517 0.7839 0.3506
C6 -0.7839 -0.7839 0.7839   -0.3506 0.7839 -1.0517
C7 0.7839 -0.7839 -0.7839   -1.0517 -0.7839 0.3506
C8 -0.7839 -0.7839 -0.7839   -0.3506 -0.7839 -1.0517
H9 1.4110 1.4110 1.4110   0.6310 1.4110 1.8931
H10 -1.4110 1.4110 1.4110   1.8931 1.4110 -0.6310
H11 1.4110 1.4110 -1.4110   0.6310 -1.4110 1.8931
H12 -1.4110 1.4110 -1.4110   1.8931 -1.4110 -0.6310
H13 1.4110 -1.4110 1.4110   -1.8931 1.4110 0.6310
H14 -1.4110 -1.4110 1.4110   -0.6310 1.4110 -1.8931
H15 1.4110 -1.4110 -1.4110   -1.8931 -1.4110 0.6310
H16 -1.4110 -1.4110 -1.4110   -0.6310 -1.4110 -1.8931
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 C8 H9 H10 H11 H12 H13 H14 H15 H16
C1 1.5677 1.5677 2.2171 1.5677 2.2171 2.2171 2.7154 1.0863 2.3673 2.3673 3.1668 2.3673 3.1668 3.1668 3.8017
C2 1.5677 2.2171 1.5677 2.2171 1.5677 2.7154 2.2171 2.3673 1.0863 3.1668 2.3673 3.1668 2.3673 3.8017 3.1668
C3 1.5677 2.2171 1.5677 2.2171 2.7154 1.5677 2.2171 2.3673 3.1668 1.0863 2.3673 3.1668 3.8017 2.3673 3.1668
C4 2.2171 1.5677 1.5677 2.7154 2.2171 2.2171 1.5677 3.1668 2.3673 2.3673 1.0863 3.8017 3.1668 3.1668 2.3673
C5 1.5677 2.2171 2.2171 2.7154 1.5677 1.5677 2.2171 2.3673 3.1668 3.1668 3.8017 1.0863 2.3673 2.3673 3.1668
C6 2.2171 1.5677 2.7154 2.2171 1.5677 2.2171 1.5677 3.1668 2.3673 3.8017 3.1668 2.3673 1.0863 3.1668 2.3673
C7 2.2171 2.7154 1.5677 2.2171 1.5677 2.2171 1.5677 3.1668 3.8017 2.3673 3.1668 2.3673 3.1668 1.0863 2.3673
C8 2.7154 2.2171 2.2171 1.5677 2.2171 1.5677 1.5677 3.8017 3.1668 3.1668 2.3673 3.1668 2.3673 2.3673 1.0863
H9 1.0863 2.3673 2.3673 3.1668 2.3673 3.1668 3.1668 3.8017 2.8220 2.8220 3.9910 2.8220 3.9910 3.9910 4.8879
H10 2.3673 1.0863 3.1668 2.3673 3.1668 2.3673 3.8017 3.1668 2.8220 3.9910 2.8220 3.9910 2.8220 4.8879 3.9910
H11 2.3673 3.1668 1.0863 2.3673 3.1668 3.8017 2.3673 3.1668 2.8220 3.9910 2.8220 3.9910 4.8879 2.8220 3.9910
H12 3.1668 2.3673 2.3673 1.0863 3.8017 3.1668 3.1668 2.3673 3.9910 2.8220 2.8220 4.8879 3.9910 3.9910 2.8220
H13 2.3673 3.1668 3.1668 3.8017 1.0863 2.3673 2.3673 3.1668 2.8220 3.9910 3.9910 4.8879 2.8220 2.8220 3.9910
H14 3.1668 2.3673 3.8017 3.1668 2.3673 1.0863 3.1668 2.3673 3.9910 2.8220 4.8879 3.9910 2.8220 3.9910 2.8220
H15 3.1668 3.8017 2.3673 3.1668 2.3673 3.1668 1.0863 2.3673 3.9910 4.8879 2.8220 3.9910 2.8220 3.9910 2.8220
H16 3.8017 3.1668 3.1668 2.3673 3.1668 2.3673 2.3673 1.0863 4.8879 3.9910 3.9910 2.8220 3.9910 2.8220 2.8220
Maximum atom distance is 4.8879Å 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.