return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

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

BLYP/3-21G


Point group is Oh
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.8028 0.8028 0.8028   0.9609 0.8028 0.6046
C2 -0.8028 0.8028 0.8028   0.6046 0.8028 -0.9609
C3 0.8028 0.8028 -0.8028   0.9609 -0.8028 0.6046
C4 -0.8028 0.8028 -0.8028   0.6046 -0.8028 -0.9609
C5 0.8028 -0.8028 0.8028   -0.6046 0.8028 0.9609
C6 -0.8028 -0.8028 0.8028   -0.9609 0.8028 -0.6046
C7 0.8028 -0.8028 -0.8028   -0.6046 -0.8028 0.9609
C8 -0.8028 -0.8028 -0.8028   -0.9609 -0.8028 -0.6046
H9 1.4341 1.4341 1.4341   1.7166 1.4341 1.0802
H10 -1.4341 1.4341 1.4341   1.0802 1.4341 -1.7166
H11 1.4341 1.4341 -1.4341   1.7166 -1.4341 1.0802
H12 -1.4341 1.4341 -1.4341   1.0802 -1.4341 -1.7166
H13 1.4341 -1.4341 1.4341   -1.0802 1.4341 1.7166
H14 -1.4341 -1.4341 1.4341   -1.7166 1.4341 -1.0802
H15 1.4341 -1.4341 -1.4341   -1.0802 -1.4341 1.7166
H16 -1.4341 -1.4341 -1.4341   -1.7166 -1.4341 -1.0802
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 C8 H9 H10 H11 H12 H13 H14 H15 H16
C1 1.6056 1.6056 2.2706 1.6056 2.2706 2.2706 2.7810 1.0935 2.4085 2.4085 3.2259 2.4085 3.2259 3.2259 3.8745
C2 1.6056 2.2706 1.6056 2.2706 1.6056 2.7810 2.2706 2.4085 1.0935 3.2259 2.4085 3.2259 2.4085 3.8745 3.2259
C3 1.6056 2.2706 1.6056 2.2706 2.7810 1.6056 2.2706 2.4085 3.2259 1.0935 2.4085 3.2259 3.8745 2.4085 3.2259
C4 2.2706 1.6056 1.6056 2.7810 2.2706 2.2706 1.6056 3.2259 2.4085 2.4085 1.0935 3.8745 3.2259 3.2259 2.4085
C5 1.6056 2.2706 2.2706 2.7810 1.6056 1.6056 2.2706 2.4085 3.2259 3.2259 3.8745 1.0935 2.4085 2.4085 3.2259
C6 2.2706 1.6056 2.7810 2.2706 1.6056 2.2706 1.6056 3.2259 2.4085 3.8745 3.2259 2.4085 1.0935 3.2259 2.4085
C7 2.2706 2.7810 1.6056 2.2706 1.6056 2.2706 1.6056 3.2259 3.8745 2.4085 3.2259 2.4085 3.2259 1.0935 2.4085
C8 2.7810 2.2706 2.2706 1.6056 2.2706 1.6056 1.6056 3.8745 3.2259 3.2259 2.4085 3.2259 2.4085 2.4085 1.0935
H9 1.0935 2.4085 2.4085 3.2259 2.4085 3.2259 3.2259 3.8745 2.8683 2.8683 4.0564 2.8683 4.0564 4.0564 4.9680
H10 2.4085 1.0935 3.2259 2.4085 3.2259 2.4085 3.8745 3.2259 2.8683 4.0564 2.8683 4.0564 2.8683 4.9680 4.0564
H11 2.4085 3.2259 1.0935 2.4085 3.2259 3.8745 2.4085 3.2259 2.8683 4.0564 2.8683 4.0564 4.9680 2.8683 4.0564
H12 3.2259 2.4085 2.4085 1.0935 3.8745 3.2259 3.2259 2.4085 4.0564 2.8683 2.8683 4.9680 4.0564 4.0564 2.8683
H13 2.4085 3.2259 3.2259 3.8745 1.0935 2.4085 2.4085 3.2259 2.8683 4.0564 4.0564 4.9680 2.8683 2.8683 4.0564
H14 3.2259 2.4085 3.8745 3.2259 2.4085 1.0935 3.2259 2.4085 4.0564 2.8683 4.9680 4.0564 2.8683 4.0564 2.8683
H15 3.2259 3.8745 2.4085 3.2259 2.4085 3.2259 1.0935 2.4085 4.0564 4.9680 2.8683 4.0564 2.8683 4.0564 2.8683
H16 3.8745 3.2259 3.2259 2.4085 3.2259 2.4085 2.4085 1.0935 4.9680 4.0564 4.0564 2.8683 4.0564 2.8683 2.8683
Maximum atom distance is 4.9680Å 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.