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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 C8H14 (Bicyclo[2.2.2]octane)
1A1' D3H
1910171554
InChI=1S/C8H14/c1-2-8-5-3-7(1)4-6-8/h7-8H,1-6H2/t7-,8+ INChIKey=GPRLTFBKWDERLU-OCAPTIKFSA-N
MP2=FULL/6-31G*
Point group is D3
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
1.2905 |
|
1.2905 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
-1.2905 |
|
-1.2905 |
0.0000 |
0.0000 |
| C3 |
-0.1217 |
1.4329 |
0.7633 |
|
0.7633 |
-0.5229 |
1.3396 |
| C4 |
1.3018 |
-0.6110 |
0.7633 |
|
0.7633 |
1.4216 |
-0.2169 |
| C5 |
-1.1801 |
-0.8219 |
0.7633 |
|
0.7633 |
-0.8987 |
-1.1227 |
| C6 |
0.1217 |
1.4329 |
-0.7633 |
|
-0.7633 |
-0.2895 |
1.4086 |
| C7 |
-1.3018 |
-0.6110 |
-0.7633 |
|
-0.7633 |
-1.0752 |
-0.9550 |
| C8 |
1.1801 |
-0.8219 |
-0.7633 |
|
-0.7633 |
1.3647 |
-0.4536 |
| H9 |
0.0000 |
0.0000 |
2.3875 |
|
2.3875 |
0.0000 |
0.0000 |
| H10 |
0.0000 |
0.0000 |
-2.3875 |
|
-2.3875 |
0.0000 |
0.0000 |
| H11 |
0.5958 |
2.0872 |
1.2718 |
|
1.2718 |
-0.0204 |
2.1705 |
| H12 |
-1.1205 |
1.8219 |
0.9971 |
|
0.9971 |
-1.5910 |
1.4295 |
| H13 |
1.5097 |
-1.5596 |
1.2718 |
|
1.2718 |
1.8899 |
-1.0676 |
| H14 |
2.1380 |
0.0594 |
0.9971 |
|
0.9971 |
2.0335 |
0.6631 |
| H15 |
-2.1055 |
-0.5277 |
1.2718 |
|
1.2718 |
-1.8695 |
-1.1029 |
| H16 |
-1.0175 |
-1.8813 |
0.9971 |
|
0.9971 |
-0.4425 |
-2.0926 |
| H17 |
-0.5958 |
2.0872 |
-1.2718 |
|
-1.2718 |
-1.1630 |
1.8327 |
| H18 |
1.1205 |
1.8219 |
-0.9971 |
|
-0.9971 |
0.5581 |
2.0648 |
| H19 |
-1.5097 |
-1.5596 |
-1.2718 |
|
-1.2718 |
-1.0057 |
-1.9236 |
| H20 |
-2.1380 |
0.0594 |
-0.9971 |
|
-0.9971 |
-2.0672 |
-0.5491 |
| H21 |
2.1055 |
-0.5277 |
-1.2718 |
|
-1.2718 |
2.1687 |
0.0908 |
| H22 |
1.0175 |
-1.8813 |
-0.9971 |
|
-0.9971 |
1.5091 |
-1.5157 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
C8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
H19 |
H20 |
H21 |
H22 |
| C1 |
| 2.5811 |
1.5317 |
1.5317 |
1.5317 |
2.5072 |
2.5072 |
2.5072 |
1.0970 |
3.6781 |
2.1707 |
2.1589 |
2.1707 |
2.1589 |
2.1707 |
2.1589 |
3.3582 |
3.1318 |
3.3582 |
3.1318 |
3.3582 |
3.1318 |
| C2 |
2.5811 |
| 2.5072 |
2.5072 |
2.5072 |
1.5317 |
1.5317 |
1.5317 |
3.6781 |
1.0970 |
3.3582 |
3.1318 |
3.3582 |
3.1318 |
3.3582 |
3.1318 |
2.1707 |
2.1589 |
2.1707 |
2.1589 |
2.1707 |
2.1589 |
| C3 |
1.5317 |
2.5072 |
| 2.4908 |
2.4908 |
1.5459 |
2.8108 |
3.0182 |
2.1694 |
3.4635 |
1.0962 |
1.0970 |
3.4460 |
2.6547 |
2.8351 |
3.4411 |
2.1896 |
2.1894 |
3.8760 |
3.0085 |
3.5981 |
3.9219 |
| C4 |
1.5317 |
2.5072 |
2.4908 |
| 2.4908 |
2.8108 |
3.0182 |
1.5459 |
2.1694 |
3.4635 |
2.8351 |
3.4411 |
1.0962 |
1.0970 |
3.4460 |
2.6547 |
3.8760 |
3.0085 |
3.5981 |
3.9219 |
2.1896 |
2.1894 |
| C5 |
1.5317 |
2.5072 |
2.4908 |
2.4908 |
| 3.0182 |
1.5459 |
2.8108 |
2.1694 |
3.4635 |
3.4460 |
2.6547 |
2.8351 |
3.4411 |
1.0962 |
1.0970 |
3.5981 |
3.9219 |
2.1896 |
2.1894 |
3.8760 |
3.0085 |
| C6 |
2.5072 |
1.5317 |
1.5459 |
2.8108 |
3.0182 |
| 2.4908 |
2.4908 |
3.4635 |
2.1694 |
2.1896 |
2.1894 |
3.8760 |
3.0085 |
3.5981 |
3.9219 |
1.0962 |
1.0970 |
3.4460 |
2.6547 |
2.8351 |
3.4411 |
| C7 |
2.5072 |
1.5317 |
2.8108 |
3.0182 |
1.5459 |
2.4908 |
| 2.4908 |
3.4635 |
2.1694 |
3.8760 |
3.0085 |
3.5981 |
3.9219 |
2.1896 |
2.1894 |
2.8351 |
3.4411 |
1.0962 |
1.0970 |
3.4460 |
2.6547 |
| C8 |
2.5072 |
1.5317 |
3.0182 |
1.5459 |
2.8108 |
2.4908 |
2.4908 |
| 3.4635 |
2.1694 |
3.5981 |
3.9219 |
2.1896 |
2.1894 |
3.8760 |
3.0085 |
3.4460 |
2.6547 |
2.8351 |
3.4411 |
1.0962 |
1.0970 |
| H9 |
1.0970 |
3.6781 |
2.1694 |
2.1694 |
2.1694 |
3.4635 |
3.4635 |
3.4635 |
| 4.7751 |
2.4406 |
2.5511 |
2.4406 |
2.5511 |
2.4406 |
2.5511 |
4.2547 |
4.0038 |
4.2547 |
4.0038 |
4.2547 |
4.0038 |
| H10 |
3.6781 |
1.0970 |
3.4635 |
3.4635 |
3.4635 |
2.1694 |
2.1694 |
2.1694 |
4.7751 |
| 4.2547 |
4.0038 |
4.2547 |
4.0038 |
4.2547 |
4.0038 |
2.4406 |
2.5511 |
2.4406 |
2.5511 |
2.4406 |
2.5511 |
| H11 |
2.1707 |
3.3582 |
1.0962 |
2.8351 |
3.4460 |
2.1896 |
3.8760 |
3.5981 |
2.4406 |
4.2547 |
| 1.7583 |
3.7596 |
2.5624 |
3.7596 |
4.2927 |
2.8089 |
2.3439 |
4.9196 |
4.0907 |
3.9481 |
4.5908 |
| H12 |
2.1589 |
3.1318 |
1.0970 |
3.4411 |
2.6547 |
2.1894 |
3.0085 |
3.9219 |
2.5511 |
4.0038 |
1.7583 |
| 4.2927 |
3.7046 |
2.5624 |
3.7046 |
2.3439 |
2.9998 |
4.0907 |
2.8493 |
4.5908 |
4.7182 |
| H13 |
2.1707 |
3.3582 |
3.4460 |
1.0962 |
2.8351 |
3.8760 |
3.5981 |
2.1896 |
2.4406 |
4.2547 |
3.7596 |
4.2927 |
| 1.7583 |
3.7596 |
2.5624 |
4.9196 |
4.0907 |
3.9481 |
4.5908 |
2.8089 |
2.3439 |
| H14 |
2.1589 |
3.1318 |
2.6547 |
1.0970 |
3.4411 |
3.0085 |
3.9219 |
2.1894 |
2.5511 |
4.0038 |
2.5624 |
3.7046 |
1.7583 |
| 4.2927 |
3.7046 |
4.0907 |
2.8493 |
4.5908 |
4.7182 |
2.3439 |
2.9998 |
| H15 |
2.1707 |
3.3582 |
2.8351 |
3.4460 |
1.0962 |
3.5981 |
2.1896 |
3.8760 |
2.4406 |
4.2547 |
3.7596 |
2.5624 |
3.7596 |
4.2927 |
| 1.7583 |
3.9481 |
4.5908 |
2.8089 |
2.3439 |
4.9196 |
4.0907 |
| H16 |
2.1589 |
3.1318 |
3.4411 |
2.6547 |
1.0970 |
3.9219 |
2.1894 |
3.0085 |
2.5511 |
4.0038 |
4.2927 |
3.7046 |
2.5624 |
3.7046 |
1.7583 |
| 4.5908 |
4.7182 |
2.3439 |
2.9998 |
4.0907 |
2.8493 |
| H17 |
3.3582 |
2.1707 |
2.1896 |
3.8760 |
3.5981 |
1.0962 |
2.8351 |
3.4460 |
4.2547 |
2.4406 |
2.8089 |
2.3439 |
4.9196 |
4.0907 |
3.9481 |
4.5908 |
| 1.7583 |
3.7596 |
2.5624 |
3.7596 |
4.2927 |
| H18 |
3.1318 |
2.1589 |
2.1894 |
3.0085 |
3.9219 |
1.0970 |
3.4411 |
2.6547 |
4.0038 |
2.5511 |
2.3439 |
2.9998 |
4.0907 |
2.8493 |
4.5908 |
4.7182 |
1.7583 |
| 4.2927 |
3.7046 |
2.5624 |
3.7046 |
| H19 |
3.3582 |
2.1707 |
3.8760 |
3.5981 |
2.1896 |
3.4460 |
1.0962 |
2.8351 |
4.2547 |
2.4406 |
4.9196 |
4.0907 |
3.9481 |
4.5908 |
2.8089 |
2.3439 |
3.7596 |
4.2927 |
| 1.7583 |
3.7596 |
2.5624 |
| H20 |
3.1318 |
2.1589 |
3.0085 |
3.9219 |
2.1894 |
2.6547 |
1.0970 |
3.4411 |
4.0038 |
2.5511 |
4.0907 |
2.8493 |
4.5908 |
4.7182 |
2.3439 |
2.9998 |
2.5624 |
3.7046 |
1.7583 |
| 4.2927 |
3.7046 |
| H21 |
3.3582 |
2.1707 |
3.5981 |
2.1896 |
3.8760 |
2.8351 |
3.4460 |
1.0962 |
4.2547 |
2.4406 |
3.9481 |
4.5908 |
2.8089 |
2.3439 |
4.9196 |
4.0907 |
3.7596 |
2.5624 |
3.7596 |
4.2927 |
| 1.7583 |
| H22 |
3.1318 |
2.1589 |
3.9219 |
2.1894 |
3.0085 |
3.4411 |
2.6547 |
1.0970 |
4.0038 |
2.5511 |
4.5908 |
4.7182 |
2.3439 |
2.9998 |
4.0907 |
2.8493 |
4.2927 |
3.7046 |
2.5624 |
3.7046 |
1.7583 |
|
Maximum atom distance is 4.9196Å
between atoms H11 and H19.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C6 |
109.112 |
|
C1 |
C4 |
C8 |
109.112 |
|
C1 |
C5 |
C7 |
109.112 |
|
C2 |
C6 |
C3 |
109.112 |
|
C2 |
C7 |
C5 |
109.112 |
|
C2 |
C8 |
C4 |
109.112 |
|
C3 |
C1 |
C4 |
108.799 |
|
C3 |
C1 |
C5 |
108.799 |
|
C4 |
C1 |
C5 |
108.799 |
|
C6 |
C2 |
C7 |
108.799 |
|
C6 |
C2 |
C8 |
108.799 |
|
C7 |
C2 |
C8 |
108.799 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H11 |
110.286 |
|
C1 |
C3 |
H12 |
109.310 |
|
C1 |
C4 |
H13 |
110.286 |
|
C1 |
C4 |
H14 |
109.310 |
|
C1 |
C5 |
H15 |
110.286 |
|
C1 |
C5 |
H17 |
68.638 |
|
C2 |
C6 |
H17 |
110.286 |
|
C2 |
C6 |
H18 |
109.310 |
|
C2 |
C7 |
H19 |
110.286 |
|
C2 |
C7 |
H20 |
109.310 |
|
C2 |
C8 |
H21 |
110.286 |
|
C2 |
C8 |
H22 |
109.310 |
|
C3 |
C1 |
H9 |
110.135 |
|
C3 |
C6 |
H17 |
110.797 |
|
C3 |
C6 |
H18 |
110.724 |
|
C4 |
C1 |
H9 |
110.135 |
|
C4 |
C8 |
H21 |
110.797 |
|
C4 |
C8 |
H22 |
110.724 |
|
C5 |
C1 |
H9 |
110.135 |
|
C5 |
C7 |
H19 |
110.797 |
|
C5 |
C7 |
H20 |
110.724 |
|
C6 |
C2 |
H10 |
110.135 |
|
C6 |
C3 |
H11 |
110.797 |
|
C6 |
C3 |
H12 |
110.724 |
|
C7 |
C2 |
H10 |
110.135 |
|
C7 |
C5 |
H15 |
110.797 |
|
C7 |
C5 |
H16 |
110.724 |
|
C8 |
C2 |
H10 |
110.135 |
|
C8 |
C4 |
H13 |
110.797 |
|
C8 |
C4 |
H14 |
110.724 |
|
H11 |
C3 |
H12 |
106.583 |
|
H13 |
C4 |
H14 |
106.583 |
|
H15 |
C5 |
H16 |
106.583 |
|
H17 |
C6 |
H18 |
106.583 |
|
H19 |
C7 |
H20 |
106.583 |
|
H21 |
C8 |
H22 |
106.583 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.