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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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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
TPSSh/STO-3G
Point group is Oh
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.7920 |
0.7920 |
0.7920 |
|
0.7920 |
0.7920 |
0.7920 |
C2 |
-0.7920 |
0.7920 |
0.7920 |
|
0.7920 |
0.7920 |
-0.7920 |
C3 |
0.7920 |
0.7920 |
-0.7920 |
|
-0.7920 |
0.7920 |
0.7920 |
C4 |
-0.7920 |
0.7920 |
-0.7920 |
|
-0.7920 |
0.7920 |
-0.7920 |
C5 |
0.7920 |
-0.7920 |
0.7920 |
|
0.7920 |
-0.7920 |
0.7920 |
C6 |
-0.7920 |
-0.7920 |
0.7920 |
|
0.7920 |
-0.7920 |
-0.7920 |
C7 |
0.7920 |
-0.7920 |
-0.7920 |
|
-0.7920 |
-0.7920 |
0.7920 |
C8 |
-0.7920 |
-0.7920 |
-0.7920 |
|
-0.7920 |
-0.7920 |
-0.7920 |
H9 |
1.4290 |
1.4290 |
1.4290 |
|
1.4290 |
1.4290 |
1.4290 |
H10 |
-1.4290 |
1.4290 |
1.4290 |
|
1.4290 |
1.4290 |
-1.4290 |
H11 |
1.4290 |
1.4290 |
-1.4290 |
|
-1.4290 |
1.4290 |
1.4290 |
H12 |
-1.4290 |
1.4290 |
-1.4290 |
|
-1.4290 |
1.4290 |
-1.4290 |
H13 |
1.4290 |
-1.4290 |
1.4290 |
|
1.4290 |
-1.4290 |
1.4290 |
H14 |
-1.4290 |
-1.4290 |
1.4290 |
|
1.4290 |
-1.4290 |
-1.4290 |
H15 |
1.4290 |
-1.4290 |
-1.4290 |
|
-1.4290 |
-1.4290 |
1.4290 |
H16 |
-1.4290 |
-1.4290 |
-1.4290 |
|
-1.4290 |
-1.4290 |
-1.4290 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
C8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
C1 |
|
1.5840 |
1.5840 |
2.2401 |
1.5840 |
2.2401 |
2.2401 |
2.7435 |
1.1034 |
2.3968 |
2.3968 |
3.2049 |
2.3968 |
3.2049 |
3.2049 |
3.8469 |
C2 |
1.5840 |
| 2.2401 |
1.5840 |
2.2401 |
1.5840 |
2.7435 |
2.2401 |
2.3968 |
1.1034 |
3.2049 |
2.3968 |
3.2049 |
2.3968 |
3.8469 |
3.2049 |
C3 |
1.5840 |
2.2401 |
|
1.5840 |
2.2401 |
2.7435 |
1.5840 |
2.2401 |
2.3968 |
3.2049 |
1.1034 |
2.3968 |
3.2049 |
3.8469 |
2.3968 |
3.2049 |
C4 |
2.2401 |
1.5840 |
1.5840 |
| 2.7435 |
2.2401 |
2.2401 |
1.5840 |
3.2049 |
2.3968 |
2.3968 |
1.1034 |
3.8469 |
3.2049 |
3.2049 |
2.3968 |
C5 |
1.5840 |
2.2401 |
2.2401 |
2.7435 |
|
1.5840 |
1.5840 |
2.2401 |
2.3968 |
3.2049 |
3.2049 |
3.8469 |
1.1034 |
2.3968 |
2.3968 |
3.2049 |
C6 |
2.2401 |
1.5840 |
2.7435 |
2.2401 |
1.5840 |
| 2.2401 |
1.5840 |
3.2049 |
2.3968 |
3.8469 |
3.2049 |
2.3968 |
1.1034 |
3.2049 |
2.3968 |
C7 |
2.2401 |
2.7435 |
1.5840 |
2.2401 |
1.5840 |
2.2401 |
|
1.5840 |
3.2049 |
3.8469 |
2.3968 |
3.2049 |
2.3968 |
3.2049 |
1.1034 |
2.3968 |
C8 |
2.7435 |
2.2401 |
2.2401 |
1.5840 |
2.2401 |
1.5840 |
1.5840 |
| 3.8469 |
3.2049 |
3.2049 |
2.3968 |
3.2049 |
2.3968 |
2.3968 |
1.1034 |
H9 |
1.1034 |
2.3968 |
2.3968 |
3.2049 |
2.3968 |
3.2049 |
3.2049 |
3.8469 |
| 2.8581 |
2.8581 |
4.0419 |
2.8581 |
4.0419 |
4.0419 |
4.9503 |
H10 |
2.3968 |
1.1034 |
3.2049 |
2.3968 |
3.2049 |
2.3968 |
3.8469 |
3.2049 |
2.8581 |
| 4.0419 |
2.8581 |
4.0419 |
2.8581 |
4.9503 |
4.0419 |
H11 |
2.3968 |
3.2049 |
1.1034 |
2.3968 |
3.2049 |
3.8469 |
2.3968 |
3.2049 |
2.8581 |
4.0419 |
| 2.8581 |
4.0419 |
4.9503 |
2.8581 |
4.0419 |
H12 |
3.2049 |
2.3968 |
2.3968 |
1.1034 |
3.8469 |
3.2049 |
3.2049 |
2.3968 |
4.0419 |
2.8581 |
2.8581 |
| 4.9503 |
4.0419 |
4.0419 |
2.8581 |
H13 |
2.3968 |
3.2049 |
3.2049 |
3.8469 |
1.1034 |
2.3968 |
2.3968 |
3.2049 |
2.8581 |
4.0419 |
4.0419 |
4.9503 |
| 2.8581 |
2.8581 |
4.0419 |
H14 |
3.2049 |
2.3968 |
3.8469 |
3.2049 |
2.3968 |
1.1034 |
3.2049 |
2.3968 |
4.0419 |
2.8581 |
4.9503 |
4.0419 |
2.8581 |
| 4.0419 |
2.8581 |
H15 |
3.2049 |
3.8469 |
2.3968 |
3.2049 |
2.3968 |
3.2049 |
1.1034 |
2.3968 |
4.0419 |
4.9503 |
2.8581 |
4.0419 |
2.8581 |
4.0419 |
| 2.8581 |
H16 |
3.8469 |
3.2049 |
3.2049 |
2.3968 |
3.2049 |
2.3968 |
2.3968 |
1.1034 |
4.9503 |
4.0419 |
4.0419 |
2.8581 |
4.0419 |
2.8581 |
2.8581 |
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Maximum atom distance is 4.9503Å
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.