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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 (cyclooctatetraene)
1A1 D2D
1910171554
InChI=1S/C8H8/c1-2-4-6-8-7-5-3-1/h1-8H/b2-1-,3-1-,4-2-,5-3-,6-4-,7-5-,8-6-,8-7- INChIKey=KDUIUFJBNGTBMD-BONZMOEMSA-N
LSDA/6-31G
Point group is D2d
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.6730 |
1.5508 |
0.3832 |
|
0.6730 |
1.5508 |
0.3832 |
| C2 |
-0.6730 |
1.5508 |
0.3832 |
|
-0.6730 |
1.5508 |
0.3832 |
| C3 |
0.6730 |
-1.5508 |
0.3832 |
|
0.6730 |
-1.5508 |
0.3832 |
| C4 |
-0.6730 |
-1.5508 |
0.3832 |
|
-0.6730 |
-1.5508 |
0.3832 |
| C5 |
1.5508 |
0.6730 |
-0.3832 |
|
1.5508 |
0.6730 |
-0.3832 |
| C6 |
-1.5508 |
0.6730 |
-0.3832 |
|
-1.5508 |
0.6730 |
-0.3832 |
| C7 |
1.5508 |
-0.6730 |
-0.3832 |
|
1.5508 |
-0.6730 |
-0.3832 |
| C8 |
-1.5508 |
-0.6730 |
-0.3832 |
|
-1.5508 |
-0.6730 |
-0.3832 |
| H9 |
1.1827 |
2.3403 |
0.9575 |
|
1.1827 |
2.3403 |
0.9575 |
| H10 |
-1.1827 |
2.3403 |
0.9575 |
|
-1.1827 |
2.3403 |
0.9575 |
| H11 |
1.1827 |
-2.3403 |
0.9575 |
|
1.1827 |
-2.3403 |
0.9575 |
| H12 |
-1.1827 |
-2.3403 |
0.9575 |
|
-1.1827 |
-2.3403 |
0.9575 |
| H13 |
2.3403 |
1.1827 |
-0.9575 |
|
2.3403 |
1.1827 |
-0.9575 |
| H14 |
-2.3403 |
1.1827 |
-0.9575 |
|
-2.3403 |
1.1827 |
-0.9575 |
| H15 |
2.3403 |
-1.1827 |
-0.9575 |
|
2.3403 |
-1.1827 |
-0.9575 |
| H16 |
-2.3403 |
-1.1827 |
-0.9575 |
|
-2.3403 |
-1.1827 |
-0.9575 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
C8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
| C1 |
|
1.3461 |
3.1016 |
3.3811 |
1.4588 |
2.5106 |
2.5106 |
3.2370 |
1.1013 |
2.0969 |
3.9661 |
4.3491 |
2.1709 |
3.3186 |
3.4712 |
4.2837 |
| C2 |
1.3461 |
| 3.3811 |
3.1016 |
2.5106 |
1.4588 |
3.2370 |
2.5106 |
2.0969 |
1.1013 |
4.3491 |
3.9661 |
3.3186 |
2.1709 |
4.2837 |
3.4712 |
| C3 |
3.1016 |
3.3811 |
|
1.3461 |
2.5106 |
3.2370 |
1.4588 |
2.5106 |
3.9661 |
4.3491 |
1.1013 |
2.0969 |
3.4712 |
4.2837 |
2.1709 |
3.3186 |
| C4 |
3.3811 |
3.1016 |
1.3461 |
| 3.2370 |
2.5106 |
2.5106 |
1.4588 |
4.3491 |
3.9661 |
2.0969 |
1.1013 |
4.2837 |
3.4712 |
3.3186 |
2.1709 |
| C5 |
1.4588 |
2.5106 |
2.5106 |
3.2370 |
| 3.1016 |
1.3461 |
3.3811 |
2.1709 |
3.4712 |
3.3186 |
4.2837 |
1.1013 |
3.9661 |
2.0969 |
4.3491 |
| C6 |
2.5106 |
1.4588 |
3.2370 |
2.5106 |
3.1016 |
| 3.3811 |
1.3461 |
3.4712 |
2.1709 |
4.2837 |
3.3186 |
3.9661 |
1.1013 |
4.3491 |
2.0969 |
| C7 |
2.5106 |
3.2370 |
1.4588 |
2.5106 |
1.3461 |
3.3811 |
| 3.1016 |
3.3186 |
4.2837 |
2.1709 |
3.4712 |
2.0969 |
4.3491 |
1.1013 |
3.9661 |
| C8 |
3.2370 |
2.5106 |
2.5106 |
1.4588 |
3.3811 |
1.3461 |
3.1016 |
| 4.2837 |
3.3186 |
3.4712 |
2.1709 |
4.3491 |
2.0969 |
3.9661 |
1.1013 |
| H9 |
1.1013 |
2.0969 |
3.9661 |
4.3491 |
2.1709 |
3.4712 |
3.3186 |
4.2837 |
| 2.3654 |
4.6806 |
5.2444 |
2.5193 |
4.1736 |
4.1736 |
5.3376 |
| H10 |
2.0969 |
1.1013 |
4.3491 |
3.9661 |
3.4712 |
2.1709 |
4.2837 |
3.3186 |
2.3654 |
| 5.2444 |
4.6806 |
4.1736 |
2.5193 |
5.3376 |
4.1736 |
| H11 |
3.9661 |
4.3491 |
1.1013 |
2.0969 |
3.3186 |
4.2837 |
2.1709 |
3.4712 |
4.6806 |
5.2444 |
| 2.3654 |
4.1736 |
5.3376 |
2.5193 |
4.1736 |
| H12 |
4.3491 |
3.9661 |
2.0969 |
1.1013 |
4.2837 |
3.3186 |
3.4712 |
2.1709 |
5.2444 |
4.6806 |
2.3654 |
| 5.3376 |
4.1736 |
4.1736 |
2.5193 |
| H13 |
2.1709 |
3.3186 |
3.4712 |
4.2837 |
1.1013 |
3.9661 |
2.0969 |
4.3491 |
2.5193 |
4.1736 |
4.1736 |
5.3376 |
| 4.6806 |
2.3654 |
5.2444 |
| H14 |
3.3186 |
2.1709 |
4.2837 |
3.4712 |
3.9661 |
1.1013 |
4.3491 |
2.0969 |
4.1736 |
2.5193 |
5.3376 |
4.1736 |
4.6806 |
| 5.2444 |
2.3654 |
| H15 |
3.4712 |
4.2837 |
2.1709 |
3.3186 |
2.0969 |
4.3491 |
1.1013 |
3.9661 |
4.1736 |
5.3376 |
2.5193 |
4.1736 |
2.3654 |
5.2444 |
| 4.6806 |
| H16 |
4.2837 |
3.4712 |
3.3186 |
2.1709 |
4.3491 |
2.0969 |
3.9661 |
1.1013 |
5.3376 |
4.1736 |
4.1736 |
2.5193 |
5.2444 |
2.3654 |
4.6806 |
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Maximum atom distance is 5.3376Å
between atoms H9 and H16.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C6 |
126.989 |
|
C1 |
C5 |
C7 |
126.989 |
|
C2 |
C1 |
C5 |
126.989 |
|
C2 |
C6 |
C8 |
126.989 |
|
C3 |
C4 |
C8 |
126.989 |
|
C3 |
C7 |
C5 |
126.989 |
|
C4 |
C3 |
C7 |
126.989 |
|
C4 |
C8 |
C6 |
126.989 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H10 |
117.567 |
|
C1 |
C5 |
H13 |
115.267 |
|
C2 |
C1 |
H9 |
117.567 |
|
C2 |
C6 |
H14 |
115.267 |
|
C3 |
C4 |
H12 |
117.567 |
|
C3 |
C7 |
H15 |
115.267 |
|
C4 |
C3 |
H11 |
117.567 |
|
C4 |
C8 |
H16 |
115.267 |
|
C5 |
C1 |
H9 |
115.267 |
|
C5 |
C7 |
H15 |
117.567 |
|
C6 |
C2 |
H10 |
115.267 |
|
C6 |
C8 |
H16 |
117.567 |
|
C7 |
C3 |
H11 |
115.267 |
|
C7 |
C5 |
H13 |
117.567 |
|
C8 |
C4 |
H12 |
115.267 |
|
C8 |
C6 |
H14 |
117.567 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.