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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
B2PLYP/6-311+G(3df,2p)
Point group is Oh
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.7836 |
0.7836 |
0.7836 |
|
0.9912 |
0.4956 |
0.7836 |
| C2 |
-0.7836 |
0.7836 |
0.7836 |
|
-0.4956 |
0.9912 |
0.7836 |
| C3 |
0.7836 |
0.7836 |
-0.7836 |
|
0.9912 |
0.4956 |
-0.7836 |
| C4 |
-0.7836 |
0.7836 |
-0.7836 |
|
-0.4956 |
0.9912 |
-0.7836 |
| C5 |
0.7836 |
-0.7836 |
0.7836 |
|
0.4956 |
-0.9912 |
0.7836 |
| C6 |
-0.7836 |
-0.7836 |
0.7836 |
|
-0.9912 |
-0.4956 |
0.7836 |
| C7 |
0.7836 |
-0.7836 |
-0.7836 |
|
0.4956 |
-0.9912 |
-0.7836 |
| C8 |
-0.7836 |
-0.7836 |
-0.7836 |
|
-0.9912 |
-0.4956 |
-0.7836 |
| H9 |
1.4107 |
1.4107 |
1.4107 |
|
1.7844 |
0.8922 |
1.4107 |
| H10 |
-1.4107 |
1.4107 |
1.4107 |
|
-0.8922 |
1.7844 |
1.4107 |
| H11 |
1.4107 |
1.4107 |
-1.4107 |
|
1.7844 |
0.8922 |
-1.4107 |
| H12 |
-1.4107 |
1.4107 |
-1.4107 |
|
-0.8922 |
1.7844 |
-1.4107 |
| H13 |
1.4107 |
-1.4107 |
1.4107 |
|
0.8922 |
-1.7844 |
1.4107 |
| H14 |
-1.4107 |
-1.4107 |
1.4107 |
|
-1.7844 |
-0.8922 |
1.4107 |
| H15 |
1.4107 |
-1.4107 |
-1.4107 |
|
0.8922 |
-1.7844 |
-1.4107 |
| H16 |
-1.4107 |
-1.4107 |
-1.4107 |
|
-1.7844 |
-0.8922 |
-1.4107 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
C8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
| C1 |
|
1.5672 |
1.5672 |
2.2164 |
1.5672 |
2.2164 |
2.2164 |
2.7145 |
1.0861 |
2.3667 |
2.3667 |
3.1659 |
2.3667 |
3.1659 |
3.1659 |
3.8006 |
| C2 |
1.5672 |
| 2.2164 |
1.5672 |
2.2164 |
1.5672 |
2.7145 |
2.2164 |
2.3667 |
1.0861 |
3.1659 |
2.3667 |
3.1659 |
2.3667 |
3.8006 |
3.1659 |
| C3 |
1.5672 |
2.2164 |
|
1.5672 |
2.2164 |
2.7145 |
1.5672 |
2.2164 |
2.3667 |
3.1659 |
1.0861 |
2.3667 |
3.1659 |
3.8006 |
2.3667 |
3.1659 |
| C4 |
2.2164 |
1.5672 |
1.5672 |
| 2.7145 |
2.2164 |
2.2164 |
1.5672 |
3.1659 |
2.3667 |
2.3667 |
1.0861 |
3.8006 |
3.1659 |
3.1659 |
2.3667 |
| C5 |
1.5672 |
2.2164 |
2.2164 |
2.7145 |
|
1.5672 |
1.5672 |
2.2164 |
2.3667 |
3.1659 |
3.1659 |
3.8006 |
1.0861 |
2.3667 |
2.3667 |
3.1659 |
| C6 |
2.2164 |
1.5672 |
2.7145 |
2.2164 |
1.5672 |
| 2.2164 |
1.5672 |
3.1659 |
2.3667 |
3.8006 |
3.1659 |
2.3667 |
1.0861 |
3.1659 |
2.3667 |
| C7 |
2.2164 |
2.7145 |
1.5672 |
2.2164 |
1.5672 |
2.2164 |
|
1.5672 |
3.1659 |
3.8006 |
2.3667 |
3.1659 |
2.3667 |
3.1659 |
1.0861 |
2.3667 |
| C8 |
2.7145 |
2.2164 |
2.2164 |
1.5672 |
2.2164 |
1.5672 |
1.5672 |
| 3.8006 |
3.1659 |
3.1659 |
2.3667 |
3.1659 |
2.3667 |
2.3667 |
1.0861 |
| H9 |
1.0861 |
2.3667 |
2.3667 |
3.1659 |
2.3667 |
3.1659 |
3.1659 |
3.8006 |
| 2.8213 |
2.8213 |
3.9899 |
2.8213 |
3.9899 |
3.9899 |
4.8867 |
| H10 |
2.3667 |
1.0861 |
3.1659 |
2.3667 |
3.1659 |
2.3667 |
3.8006 |
3.1659 |
2.8213 |
| 3.9899 |
2.8213 |
3.9899 |
2.8213 |
4.8867 |
3.9899 |
| H11 |
2.3667 |
3.1659 |
1.0861 |
2.3667 |
3.1659 |
3.8006 |
2.3667 |
3.1659 |
2.8213 |
3.9899 |
| 2.8213 |
3.9899 |
4.8867 |
2.8213 |
3.9899 |
| H12 |
3.1659 |
2.3667 |
2.3667 |
1.0861 |
3.8006 |
3.1659 |
3.1659 |
2.3667 |
3.9899 |
2.8213 |
2.8213 |
| 4.8867 |
3.9899 |
3.9899 |
2.8213 |
| H13 |
2.3667 |
3.1659 |
3.1659 |
3.8006 |
1.0861 |
2.3667 |
2.3667 |
3.1659 |
2.8213 |
3.9899 |
3.9899 |
4.8867 |
| 2.8213 |
2.8213 |
3.9899 |
| H14 |
3.1659 |
2.3667 |
3.8006 |
3.1659 |
2.3667 |
1.0861 |
3.1659 |
2.3667 |
3.9899 |
2.8213 |
4.8867 |
3.9899 |
2.8213 |
| 3.9899 |
2.8213 |
| H15 |
3.1659 |
3.8006 |
2.3667 |
3.1659 |
2.3667 |
3.1659 |
1.0861 |
2.3667 |
3.9899 |
4.8867 |
2.8213 |
3.9899 |
2.8213 |
3.9899 |
| 2.8213 |
| H16 |
3.8006 |
3.1659 |
3.1659 |
2.3667 |
3.1659 |
2.3667 |
2.3667 |
1.0861 |
4.8867 |
3.9899 |
3.9899 |
2.8213 |
3.9899 |
2.8213 |
2.8213 |
|
Maximum atom distance is 4.8867Å
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.