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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

MP3=FULL/6-31G*


Point group is Oh
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.7834 0.7834 0.7834   0.7834 0.7834 0.7834
C2 -0.7834 0.7834 0.7834   0.7834 0.7834 -0.7834
C3 0.7834 0.7834 -0.7834   -0.7834 0.7834 0.7834
C4 -0.7834 0.7834 -0.7834   -0.7834 0.7834 -0.7834
C5 0.7834 -0.7834 0.7834   0.7834 -0.7834 0.7834
C6 -0.7834 -0.7834 0.7834   0.7834 -0.7834 -0.7834
C7 0.7834 -0.7834 -0.7834   -0.7834 -0.7834 0.7834
C8 -0.7834 -0.7834 -0.7834   -0.7834 -0.7834 -0.7834
H9 1.4135 1.4135 1.4135   1.4135 1.4135 1.4135
H10 -1.4135 1.4135 1.4135   1.4135 1.4135 -1.4135
H11 1.4135 1.4135 -1.4135   -1.4135 1.4135 1.4135
H12 -1.4135 1.4135 -1.4135   -1.4135 1.4135 -1.4135
H13 1.4135 -1.4135 1.4135   1.4135 -1.4135 1.4135
H14 -1.4135 -1.4135 1.4135   1.4135 -1.4135 -1.4135
H15 1.4135 -1.4135 -1.4135   -1.4135 -1.4135 1.4135
H16 -1.4135 -1.4135 -1.4135   -1.4135 -1.4135 -1.4135
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 C8 H9 H10 H11 H12 H13 H14 H15 H16
C1 1.5669 1.5669 2.2159 1.5669 2.2159 2.2159 2.7139 1.0913 2.3707 2.3707 3.1701 2.3707 3.1701 3.1701 3.8052
C2 1.5669 2.2159 1.5669 2.2159 1.5669 2.7139 2.2159 2.3707 1.0913 3.1701 2.3707 3.1701 2.3707 3.8052 3.1701
C3 1.5669 2.2159 1.5669 2.2159 2.7139 1.5669 2.2159 2.3707 3.1701 1.0913 2.3707 3.1701 3.8052 2.3707 3.1701
C4 2.2159 1.5669 1.5669 2.7139 2.2159 2.2159 1.5669 3.1701 2.3707 2.3707 1.0913 3.8052 3.1701 3.1701 2.3707
C5 1.5669 2.2159 2.2159 2.7139 1.5669 1.5669 2.2159 2.3707 3.1701 3.1701 3.8052 1.0913 2.3707 2.3707 3.1701
C6 2.2159 1.5669 2.7139 2.2159 1.5669 2.2159 1.5669 3.1701 2.3707 3.8052 3.1701 2.3707 1.0913 3.1701 2.3707
C7 2.2159 2.7139 1.5669 2.2159 1.5669 2.2159 1.5669 3.1701 3.8052 2.3707 3.1701 2.3707 3.1701 1.0913 2.3707
C8 2.7139 2.2159 2.2159 1.5669 2.2159 1.5669 1.5669 3.8052 3.1701 3.1701 2.3707 3.1701 2.3707 2.3707 1.0913
H9 1.0913 2.3707 2.3707 3.1701 2.3707 3.1701 3.1701 3.8052 2.8270 2.8270 3.9979 2.8270 3.9979 3.9979 4.8964
H10 2.3707 1.0913 3.1701 2.3707 3.1701 2.3707 3.8052 3.1701 2.8270 3.9979 2.8270 3.9979 2.8270 4.8964 3.9979
H11 2.3707 3.1701 1.0913 2.3707 3.1701 3.8052 2.3707 3.1701 2.8270 3.9979 2.8270 3.9979 4.8964 2.8270 3.9979
H12 3.1701 2.3707 2.3707 1.0913 3.8052 3.1701 3.1701 2.3707 3.9979 2.8270 2.8270 4.8964 3.9979 3.9979 2.8270
H13 2.3707 3.1701 3.1701 3.8052 1.0913 2.3707 2.3707 3.1701 2.8270 3.9979 3.9979 4.8964 2.8270 2.8270 3.9979
H14 3.1701 2.3707 3.8052 3.1701 2.3707 1.0913 3.1701 2.3707 3.9979 2.8270 4.8964 3.9979 2.8270 3.9979 2.8270
H15 3.1701 3.8052 2.3707 3.1701 2.3707 3.1701 1.0913 2.3707 3.9979 4.8964 2.8270 3.9979 2.8270 3.9979 2.8270
H16 3.8052 3.1701 3.1701 2.3707 3.1701 2.3707 2.3707 1.0913 4.8964 3.9979 3.9979 2.8270 3.9979 2.8270 2.8270
Maximum atom distance is 4.8964Å 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.