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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
MP2=FULL/6-311G*
Point group is D2d
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.6739 |
1.5320 |
0.4149 |
|
1.5320 |
0.6739 |
0.4149 |
| C2 |
-0.6739 |
1.5320 |
0.4149 |
|
1.5320 |
-0.6739 |
0.4149 |
| C3 |
0.6739 |
-1.5320 |
0.4149 |
|
-1.5320 |
0.6739 |
0.4149 |
| C4 |
-0.6739 |
-1.5320 |
0.4149 |
|
-1.5320 |
-0.6739 |
0.4149 |
| C5 |
1.5320 |
0.6739 |
-0.4149 |
|
0.6739 |
1.5320 |
-0.4149 |
| C6 |
-1.5320 |
0.6739 |
-0.4149 |
|
0.6739 |
-1.5320 |
-0.4149 |
| C7 |
1.5320 |
-0.6739 |
-0.4149 |
|
-0.6739 |
1.5320 |
-0.4149 |
| C8 |
-1.5320 |
-0.6739 |
-0.4149 |
|
-0.6739 |
-1.5320 |
-0.4149 |
| H9 |
1.1841 |
2.2790 |
1.0238 |
|
2.2790 |
1.1841 |
1.0238 |
| H10 |
-1.1841 |
2.2790 |
1.0238 |
|
2.2790 |
-1.1841 |
1.0238 |
| H11 |
1.1841 |
-2.2790 |
1.0238 |
|
-2.2790 |
1.1841 |
1.0238 |
| H12 |
-1.1841 |
-2.2790 |
1.0238 |
|
-2.2790 |
-1.1841 |
1.0238 |
| H13 |
2.2790 |
1.1841 |
-1.0238 |
|
1.1841 |
2.2790 |
-1.0238 |
| H14 |
-2.2790 |
1.1841 |
-1.0238 |
|
1.1841 |
-2.2790 |
-1.0238 |
| H15 |
2.2790 |
-1.1841 |
-1.0238 |
|
-1.1841 |
2.2790 |
-1.0238 |
| H16 |
-2.2790 |
-1.1841 |
-1.0238 |
|
-1.1841 |
-2.2790 |
-1.0238 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
C8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
| C1 |
|
1.3478 |
3.0640 |
3.3473 |
1.4702 |
2.5082 |
2.5082 |
3.2281 |
1.0904 |
2.0931 |
3.8929 |
4.2833 |
2.1834 |
3.3031 |
3.4675 |
4.2622 |
| C2 |
1.3478 |
| 3.3473 |
3.0640 |
2.5082 |
1.4702 |
3.2281 |
2.5082 |
2.0931 |
1.0904 |
4.2833 |
3.8929 |
3.3031 |
2.1834 |
4.2622 |
3.4675 |
| C3 |
3.0640 |
3.3473 |
|
1.3478 |
2.5082 |
3.2281 |
1.4702 |
2.5082 |
3.8929 |
4.2833 |
1.0904 |
2.0931 |
3.4675 |
4.2622 |
2.1834 |
3.3031 |
| C4 |
3.3473 |
3.0640 |
1.3478 |
| 3.2281 |
2.5082 |
2.5082 |
1.4702 |
4.2833 |
3.8929 |
2.0931 |
1.0904 |
4.2622 |
3.4675 |
3.3031 |
2.1834 |
| C5 |
1.4702 |
2.5082 |
2.5082 |
3.2281 |
| 3.0640 |
1.3478 |
3.3473 |
2.1834 |
3.4675 |
3.3031 |
4.2622 |
1.0904 |
3.8929 |
2.0931 |
4.2833 |
| C6 |
2.5082 |
1.4702 |
3.2281 |
2.5082 |
3.0640 |
| 3.3473 |
1.3478 |
3.4675 |
2.1834 |
4.2622 |
3.3031 |
3.8929 |
1.0904 |
4.2833 |
2.0931 |
| C7 |
2.5082 |
3.2281 |
1.4702 |
2.5082 |
1.3478 |
3.3473 |
| 3.0640 |
3.3031 |
4.2622 |
2.1834 |
3.4675 |
2.0931 |
4.2833 |
1.0904 |
3.8929 |
| C8 |
3.2281 |
2.5082 |
2.5082 |
1.4702 |
3.3473 |
1.3478 |
3.0640 |
| 4.2622 |
3.3031 |
3.4675 |
2.1834 |
4.2833 |
2.0931 |
3.8929 |
1.0904 |
| H9 |
1.0904 |
2.0931 |
3.8929 |
4.2833 |
2.1834 |
3.4675 |
3.3031 |
4.2622 |
| 2.3683 |
4.5579 |
5.1365 |
2.5671 |
4.1695 |
4.1695 |
5.3084 |
| H10 |
2.0931 |
1.0904 |
4.2833 |
3.8929 |
3.4675 |
2.1834 |
4.2622 |
3.3031 |
2.3683 |
| 5.1365 |
4.5579 |
4.1695 |
2.5671 |
5.3084 |
4.1695 |
| H11 |
3.8929 |
4.2833 |
1.0904 |
2.0931 |
3.3031 |
4.2622 |
2.1834 |
3.4675 |
4.5579 |
5.1365 |
| 2.3683 |
4.1695 |
5.3084 |
2.5671 |
4.1695 |
| H12 |
4.2833 |
3.8929 |
2.0931 |
1.0904 |
4.2622 |
3.3031 |
3.4675 |
2.1834 |
5.1365 |
4.5579 |
2.3683 |
| 5.3084 |
4.1695 |
4.1695 |
2.5671 |
| H13 |
2.1834 |
3.3031 |
3.4675 |
4.2622 |
1.0904 |
3.8929 |
2.0931 |
4.2833 |
2.5671 |
4.1695 |
4.1695 |
5.3084 |
| 4.5579 |
2.3683 |
5.1365 |
| H14 |
3.3031 |
2.1834 |
4.2622 |
3.4675 |
3.8929 |
1.0904 |
4.2833 |
2.0931 |
4.1695 |
2.5671 |
5.3084 |
4.1695 |
4.5579 |
| 5.1365 |
2.3683 |
| H15 |
3.4675 |
4.2622 |
2.1834 |
3.3031 |
2.0931 |
4.2833 |
1.0904 |
3.8929 |
4.1695 |
5.3084 |
2.5671 |
4.1695 |
2.3683 |
5.1365 |
| 4.5579 |
| H16 |
4.2622 |
3.4675 |
3.3031 |
2.1834 |
4.2833 |
2.0931 |
3.8929 |
1.0904 |
5.3084 |
4.1695 |
4.1695 |
2.5671 |
5.1365 |
2.3683 |
4.5579 |
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Maximum atom distance is 5.3084Å
between atoms H9 and H16.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C6 |
125.710 |
|
C1 |
C5 |
C7 |
125.710 |
|
C2 |
C1 |
C5 |
125.710 |
|
C2 |
C6 |
C8 |
125.710 |
|
C3 |
C4 |
C8 |
125.710 |
|
C3 |
C7 |
C5 |
125.710 |
|
C4 |
C3 |
C7 |
125.710 |
|
C4 |
C8 |
C6 |
125.710 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H10 |
117.900 |
|
C1 |
C5 |
H13 |
116.226 |
|
C2 |
C1 |
H9 |
117.900 |
|
C2 |
C6 |
H14 |
116.226 |
|
C3 |
C4 |
H12 |
117.900 |
|
C3 |
C7 |
H15 |
116.226 |
|
C4 |
C3 |
H11 |
117.900 |
|
C4 |
C8 |
H16 |
116.226 |
|
C5 |
C1 |
H9 |
116.226 |
|
C5 |
C7 |
H15 |
117.900 |
|
C6 |
C2 |
H10 |
116.226 |
|
C6 |
C8 |
H16 |
117.900 |
|
C7 |
C3 |
H11 |
116.226 |
|
C7 |
C5 |
H13 |
117.900 |
|
C8 |
C4 |
H12 |
116.226 |
|
C8 |
C6 |
H14 |
117.900 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.