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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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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
PBE1PBE/6-311G*
Point group is Oh
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.7806 |
0.7806 |
0.7806 |
|
0.7806 |
0.6990 |
0.8544 |
| C2 |
-0.7806 |
0.7806 |
0.7806 |
|
0.7806 |
-0.8544 |
0.6990 |
| C3 |
0.7806 |
0.7806 |
-0.7806 |
|
-0.7806 |
0.6990 |
0.8544 |
| C4 |
-0.7806 |
0.7806 |
-0.7806 |
|
-0.7806 |
-0.8544 |
0.6990 |
| C5 |
0.7806 |
-0.7806 |
0.7806 |
|
0.7806 |
0.8544 |
-0.6990 |
| C6 |
-0.7806 |
-0.7806 |
0.7806 |
|
0.7806 |
-0.6990 |
-0.8544 |
| C7 |
0.7806 |
-0.7806 |
-0.7806 |
|
-0.7806 |
0.8544 |
-0.6990 |
| C8 |
-0.7806 |
-0.7806 |
-0.7806 |
|
-0.7806 |
-0.6990 |
-0.8544 |
| H9 |
1.4103 |
1.4103 |
1.4103 |
|
1.4103 |
1.2629 |
1.5436 |
| H10 |
-1.4103 |
1.4103 |
1.4103 |
|
1.4103 |
-1.5436 |
1.2629 |
| H11 |
1.4103 |
1.4103 |
-1.4103 |
|
-1.4103 |
1.2629 |
1.5436 |
| H12 |
-1.4103 |
1.4103 |
-1.4103 |
|
-1.4103 |
-1.5436 |
1.2629 |
| H13 |
1.4103 |
-1.4103 |
1.4103 |
|
1.4103 |
1.5436 |
-1.2629 |
| H14 |
-1.4103 |
-1.4103 |
1.4103 |
|
1.4103 |
-1.2629 |
-1.5436 |
| H15 |
1.4103 |
-1.4103 |
-1.4103 |
|
-1.4103 |
1.5436 |
-1.2629 |
| H16 |
-1.4103 |
-1.4103 |
-1.4103 |
|
-1.4103 |
-1.2629 |
-1.5436 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
C8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
| C1 |
|
1.5612 |
1.5612 |
2.2078 |
1.5612 |
2.2078 |
2.2078 |
2.7040 |
1.0906 |
2.3649 |
2.3649 |
3.1617 |
2.3649 |
3.1617 |
3.1617 |
3.7946 |
| C2 |
1.5612 |
| 2.2078 |
1.5612 |
2.2078 |
1.5612 |
2.7040 |
2.2078 |
2.3649 |
1.0906 |
3.1617 |
2.3649 |
3.1617 |
2.3649 |
3.7946 |
3.1617 |
| C3 |
1.5612 |
2.2078 |
|
1.5612 |
2.2078 |
2.7040 |
1.5612 |
2.2078 |
2.3649 |
3.1617 |
1.0906 |
2.3649 |
3.1617 |
3.7946 |
2.3649 |
3.1617 |
| C4 |
2.2078 |
1.5612 |
1.5612 |
| 2.7040 |
2.2078 |
2.2078 |
1.5612 |
3.1617 |
2.3649 |
2.3649 |
1.0906 |
3.7946 |
3.1617 |
3.1617 |
2.3649 |
| C5 |
1.5612 |
2.2078 |
2.2078 |
2.7040 |
|
1.5612 |
1.5612 |
2.2078 |
2.3649 |
3.1617 |
3.1617 |
3.7946 |
1.0906 |
2.3649 |
2.3649 |
3.1617 |
| C6 |
2.2078 |
1.5612 |
2.7040 |
2.2078 |
1.5612 |
| 2.2078 |
1.5612 |
3.1617 |
2.3649 |
3.7946 |
3.1617 |
2.3649 |
1.0906 |
3.1617 |
2.3649 |
| C7 |
2.2078 |
2.7040 |
1.5612 |
2.2078 |
1.5612 |
2.2078 |
|
1.5612 |
3.1617 |
3.7946 |
2.3649 |
3.1617 |
2.3649 |
3.1617 |
1.0906 |
2.3649 |
| C8 |
2.7040 |
2.2078 |
2.2078 |
1.5612 |
2.2078 |
1.5612 |
1.5612 |
| 3.7946 |
3.1617 |
3.1617 |
2.3649 |
3.1617 |
2.3649 |
2.3649 |
1.0906 |
| H9 |
1.0906 |
2.3649 |
2.3649 |
3.1617 |
2.3649 |
3.1617 |
3.1617 |
3.7946 |
| 2.8205 |
2.8205 |
3.9888 |
2.8205 |
3.9888 |
3.9888 |
4.8853 |
| H10 |
2.3649 |
1.0906 |
3.1617 |
2.3649 |
3.1617 |
2.3649 |
3.7946 |
3.1617 |
2.8205 |
| 3.9888 |
2.8205 |
3.9888 |
2.8205 |
4.8853 |
3.9888 |
| H11 |
2.3649 |
3.1617 |
1.0906 |
2.3649 |
3.1617 |
3.7946 |
2.3649 |
3.1617 |
2.8205 |
3.9888 |
| 2.8205 |
3.9888 |
4.8853 |
2.8205 |
3.9888 |
| H12 |
3.1617 |
2.3649 |
2.3649 |
1.0906 |
3.7946 |
3.1617 |
3.1617 |
2.3649 |
3.9888 |
2.8205 |
2.8205 |
| 4.8853 |
3.9888 |
3.9888 |
2.8205 |
| H13 |
2.3649 |
3.1617 |
3.1617 |
3.7946 |
1.0906 |
2.3649 |
2.3649 |
3.1617 |
2.8205 |
3.9888 |
3.9888 |
4.8853 |
| 2.8205 |
2.8205 |
3.9888 |
| H14 |
3.1617 |
2.3649 |
3.7946 |
3.1617 |
2.3649 |
1.0906 |
3.1617 |
2.3649 |
3.9888 |
2.8205 |
4.8853 |
3.9888 |
2.8205 |
| 3.9888 |
2.8205 |
| H15 |
3.1617 |
3.7946 |
2.3649 |
3.1617 |
2.3649 |
3.1617 |
1.0906 |
2.3649 |
3.9888 |
4.8853 |
2.8205 |
3.9888 |
2.8205 |
3.9888 |
| 2.8205 |
| H16 |
3.7946 |
3.1617 |
3.1617 |
2.3649 |
3.1617 |
2.3649 |
2.3649 |
1.0906 |
4.8853 |
3.9888 |
3.9888 |
2.8205 |
3.9888 |
2.8205 |
2.8205 |
|
Maximum atom distance is 4.8853Å
between atoms H9 and H16.
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.