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

B2PLYP/cc-pVDZ


Point group is Oh
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.7867 0.7867 0.7867   0.7867 0.7867 0.7867
C2 -0.7867 0.7867 0.7867   0.7867 0.7867 -0.7867
C3 0.7867 0.7867 -0.7867   -0.7867 0.7867 0.7867
C4 -0.7867 0.7867 -0.7867   -0.7867 0.7867 -0.7867
C5 0.7867 -0.7867 0.7867   0.7867 -0.7867 0.7867
C6 -0.7867 -0.7867 0.7867   0.7867 -0.7867 -0.7867
C7 0.7867 -0.7867 -0.7867   -0.7867 -0.7867 0.7867
C8 -0.7867 -0.7867 -0.7867   -0.7867 -0.7867 -0.7867
H9 1.4203 1.4203 1.4203   1.4203 1.4203 1.4203
H10 -1.4203 1.4203 1.4203   1.4203 1.4203 -1.4203
H11 1.4203 1.4203 -1.4203   -1.4203 1.4203 1.4203
H12 -1.4203 1.4203 -1.4203   -1.4203 1.4203 -1.4203
H13 1.4203 -1.4203 1.4203   1.4203 -1.4203 1.4203
H14 -1.4203 -1.4203 1.4203   1.4203 -1.4203 -1.4203
H15 1.4203 -1.4203 -1.4203   -1.4203 -1.4203 1.4203
H16 -1.4203 -1.4203 -1.4203   -1.4203 -1.4203 -1.4203
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 C8 H9 H10 H11 H12 H13 H14 H15 H16
C1 1.5733 1.5733 2.2250 1.5733 2.2250 2.2250 2.7251 1.0975 2.3819 2.3819 3.1848 2.3819 3.1848 3.1848 3.8226
C2 1.5733 2.2250 1.5733 2.2250 1.5733 2.7251 2.2250 2.3819 1.0975 3.1848 2.3819 3.1848 2.3819 3.8226 3.1848
C3 1.5733 2.2250 1.5733 2.2250 2.7251 1.5733 2.2250 2.3819 3.1848 1.0975 2.3819 3.1848 3.8226 2.3819 3.1848
C4 2.2250 1.5733 1.5733 2.7251 2.2250 2.2250 1.5733 3.1848 2.3819 2.3819 1.0975 3.8226 3.1848 3.1848 2.3819
C5 1.5733 2.2250 2.2250 2.7251 1.5733 1.5733 2.2250 2.3819 3.1848 3.1848 3.8226 1.0975 2.3819 2.3819 3.1848
C6 2.2250 1.5733 2.7251 2.2250 1.5733 2.2250 1.5733 3.1848 2.3819 3.8226 3.1848 2.3819 1.0975 3.1848 2.3819
C7 2.2250 2.7251 1.5733 2.2250 1.5733 2.2250 1.5733 3.1848 3.8226 2.3819 3.1848 2.3819 3.1848 1.0975 2.3819
C8 2.7251 2.2250 2.2250 1.5733 2.2250 1.5733 1.5733 3.8226 3.1848 3.1848 2.3819 3.1848 2.3819 2.3819 1.0975
H9 1.0975 2.3819 2.3819 3.1848 2.3819 3.1848 3.1848 3.8226 2.8406 2.8406 4.0172 2.8406 4.0172 4.0172 4.9200
H10 2.3819 1.0975 3.1848 2.3819 3.1848 2.3819 3.8226 3.1848 2.8406 4.0172 2.8406 4.0172 2.8406 4.9200 4.0172
H11 2.3819 3.1848 1.0975 2.3819 3.1848 3.8226 2.3819 3.1848 2.8406 4.0172 2.8406 4.0172 4.9200 2.8406 4.0172
H12 3.1848 2.3819 2.3819 1.0975 3.8226 3.1848 3.1848 2.3819 4.0172 2.8406 2.8406 4.9200 4.0172 4.0172 2.8406
H13 2.3819 3.1848 3.1848 3.8226 1.0975 2.3819 2.3819 3.1848 2.8406 4.0172 4.0172 4.9200 2.8406 2.8406 4.0172
H14 3.1848 2.3819 3.8226 3.1848 2.3819 1.0975 3.1848 2.3819 4.0172 2.8406 4.9200 4.0172 2.8406 4.0172 2.8406
H15 3.1848 3.8226 2.3819 3.1848 2.3819 3.1848 1.0975 2.3819 4.0172 4.9200 2.8406 4.0172 2.8406 4.0172 2.8406
H16 3.8226 3.1848 3.1848 2.3819 3.1848 2.3819 2.3819 1.0975 4.9200 4.0172 4.0172 2.8406 4.0172 2.8406 2.8406
Maximum atom distance is 4.9200Å 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.