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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 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
PBEPBE/6-31+G**
Point group is D3
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
1.3008 |
|
-1.3008 |
-0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
-1.3008 |
|
1.3008 |
0.0000 |
-0.0000 |
| C3 |
-0.0411 |
1.4533 |
0.7792 |
|
-0.7792 |
1.4533 |
-0.0411 |
| C4 |
1.2791 |
-0.6910 |
0.7792 |
|
-0.7792 |
-0.6910 |
1.2791 |
| C5 |
-1.2380 |
-0.7623 |
0.7792 |
|
-0.7792 |
-0.7623 |
-1.2380 |
| C6 |
0.0411 |
1.4533 |
-0.7792 |
|
0.7792 |
1.4533 |
0.0411 |
| C7 |
-1.2791 |
-0.6910 |
-0.7792 |
|
0.7792 |
-0.6910 |
-1.2791 |
| C8 |
1.2380 |
-0.7623 |
-0.7792 |
|
0.7792 |
-0.7623 |
1.2380 |
| H9 |
0.0000 |
0.0000 |
2.4060 |
|
-2.4060 |
-0.0000 |
0.0000 |
| H10 |
0.0000 |
0.0000 |
-2.4060 |
|
2.4060 |
0.0000 |
-0.0000 |
| H11 |
0.7927 |
2.0309 |
1.2169 |
|
-1.2169 |
2.0309 |
0.7927 |
| H12 |
-0.9725 |
1.9393 |
1.1227 |
|
-1.1227 |
1.9393 |
-0.9725 |
| H13 |
1.3625 |
-1.7020 |
1.2169 |
|
-1.2169 |
-1.7020 |
1.3625 |
| H14 |
2.1657 |
-0.1274 |
1.1227 |
|
-1.1227 |
-0.1274 |
2.1657 |
| H15 |
-2.1552 |
-0.3290 |
1.2169 |
|
-1.2169 |
-0.3290 |
-2.1552 |
| H16 |
-1.1932 |
-1.8119 |
1.1227 |
|
-1.1227 |
-1.8119 |
-1.1932 |
| H17 |
-0.7927 |
2.0309 |
-1.2169 |
|
1.2169 |
2.0309 |
-0.7927 |
| H18 |
0.9725 |
1.9393 |
-1.1227 |
|
1.1227 |
1.9393 |
0.9725 |
| H19 |
-1.3625 |
-1.7020 |
-1.2169 |
|
1.2169 |
-1.7020 |
-1.3625 |
| H20 |
-2.1657 |
-0.1274 |
-1.1227 |
|
1.1227 |
-0.1274 |
-2.1657 |
| H21 |
2.1552 |
-0.3290 |
-1.2169 |
|
1.2169 |
-0.3290 |
2.1552 |
| H22 |
1.1932 |
-1.8119 |
-1.1227 |
|
1.1227 |
-1.8119 |
1.1932 |
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 |
| 2.6017 |
1.5446 |
1.5446 |
1.5446 |
2.5377 |
2.5377 |
2.5377 |
1.1051 |
3.7068 |
2.1818 |
2.1768 |
2.1818 |
2.1768 |
2.1818 |
2.1768 |
3.3305 |
3.2527 |
3.3305 |
3.2527 |
3.3305 |
3.2527 |
| C2 |
2.6017 |
| 2.5377 |
2.5377 |
2.5377 |
1.5446 |
1.5446 |
1.5446 |
3.7068 |
1.1051 |
3.3305 |
3.2527 |
3.3305 |
3.2527 |
3.3305 |
3.2527 |
2.1818 |
2.1768 |
2.1818 |
2.1768 |
2.1818 |
2.1768 |
| C3 |
1.5446 |
2.5377 |
| 2.5181 |
2.5181 |
1.5605 |
2.9256 |
2.9955 |
2.1818 |
3.5013 |
1.1048 |
1.1053 |
3.4810 |
2.7362 |
2.7995 |
3.4794 |
2.2097 |
2.2092 |
3.9605 |
3.2602 |
3.4619 |
3.9751 |
| C4 |
1.5446 |
2.5377 |
2.5181 |
| 2.5181 |
2.9256 |
2.9955 |
1.5605 |
2.1818 |
3.5013 |
2.7995 |
3.4794 |
1.1048 |
1.1053 |
3.4810 |
2.7362 |
3.9605 |
3.2602 |
3.4619 |
3.9751 |
2.2097 |
2.2092 |
| C5 |
1.5446 |
2.5377 |
2.5181 |
2.5181 |
| 2.9955 |
1.5605 |
2.9256 |
2.1818 |
3.5013 |
3.4810 |
2.7362 |
2.7995 |
3.4794 |
1.1048 |
1.1053 |
3.4619 |
3.9751 |
2.2097 |
2.2092 |
3.9605 |
3.2602 |
| C6 |
2.5377 |
1.5446 |
1.5605 |
2.9256 |
2.9955 |
| 2.5181 |
2.5181 |
3.5013 |
2.1818 |
2.2097 |
2.2092 |
3.9605 |
3.2602 |
3.4619 |
3.9751 |
1.1048 |
1.1053 |
3.4810 |
2.7362 |
2.7995 |
3.4794 |
| C7 |
2.5377 |
1.5446 |
2.9256 |
2.9955 |
1.5605 |
2.5181 |
| 2.5181 |
3.5013 |
2.1818 |
3.9605 |
3.2602 |
3.4619 |
3.9751 |
2.2097 |
2.2092 |
2.7995 |
3.4794 |
1.1048 |
1.1053 |
3.4810 |
2.7362 |
| C8 |
2.5377 |
1.5446 |
2.9955 |
1.5605 |
2.9256 |
2.5181 |
2.5181 |
| 3.5013 |
2.1818 |
3.4619 |
3.9751 |
2.2097 |
2.2092 |
3.9605 |
3.2602 |
3.4810 |
2.7362 |
2.7995 |
3.4794 |
1.1048 |
1.1053 |
| H9 |
1.1051 |
3.7068 |
2.1818 |
2.1818 |
2.1818 |
3.5013 |
3.5013 |
3.5013 |
| 4.8119 |
2.4834 |
2.5206 |
2.4834 |
2.5206 |
2.4834 |
2.5206 |
4.2282 |
4.1422 |
4.2282 |
4.1422 |
4.2282 |
4.1422 |
| H10 |
3.7068 |
1.1051 |
3.5013 |
3.5013 |
3.5013 |
2.1818 |
2.1818 |
2.1818 |
4.8119 |
| 4.2282 |
4.1422 |
4.2282 |
4.1422 |
4.2282 |
4.1422 |
2.4834 |
2.5206 |
2.4834 |
2.5206 |
2.4834 |
2.5206 |
| H11 |
2.1818 |
3.3305 |
1.1048 |
2.7995 |
3.4810 |
2.2097 |
3.9605 |
3.4619 |
2.4834 |
4.2282 |
| 1.7701 |
3.7762 |
2.5598 |
3.7762 |
4.3266 |
2.9046 |
2.3482 |
4.9500 |
4.3456 |
3.6536 |
4.5167 |
| H12 |
2.1768 |
3.2527 |
1.1053 |
3.4794 |
2.7362 |
2.2092 |
3.2602 |
3.9751 |
2.5206 |
4.1422 |
1.7701 |
| 4.3266 |
3.7576 |
2.5598 |
3.7576 |
2.3482 |
2.9706 |
4.3456 |
3.2766 |
4.5167 |
4.8788 |
| H13 |
2.1818 |
3.3305 |
3.4810 |
1.1048 |
2.7995 |
3.9605 |
3.4619 |
2.2097 |
2.4834 |
4.2282 |
3.7762 |
4.3266 |
| 1.7701 |
3.7762 |
2.5598 |
4.9500 |
4.3456 |
3.6536 |
4.5167 |
2.9046 |
2.3482 |
| H14 |
2.1768 |
3.2527 |
2.7362 |
1.1053 |
3.4794 |
3.2602 |
3.9751 |
2.2092 |
2.5206 |
4.1422 |
2.5598 |
3.7576 |
1.7701 |
| 4.3266 |
3.7576 |
4.3456 |
3.2766 |
4.5167 |
4.8788 |
2.3482 |
2.9706 |
| H15 |
2.1818 |
3.3305 |
2.7995 |
3.4810 |
1.1048 |
3.4619 |
2.2097 |
3.9605 |
2.4834 |
4.2282 |
3.7762 |
2.5598 |
3.7762 |
4.3266 |
| 1.7701 |
3.6536 |
4.5167 |
2.9046 |
2.3482 |
4.9500 |
4.3456 |
| H16 |
2.1768 |
3.2527 |
3.4794 |
2.7362 |
1.1053 |
3.9751 |
2.2092 |
3.2602 |
2.5206 |
4.1422 |
4.3266 |
3.7576 |
2.5598 |
3.7576 |
1.7701 |
| 4.5167 |
4.8788 |
2.3482 |
2.9706 |
4.3456 |
3.2766 |
| H17 |
3.3305 |
2.1818 |
2.2097 |
3.9605 |
3.4619 |
1.1048 |
2.7995 |
3.4810 |
4.2282 |
2.4834 |
2.9046 |
2.3482 |
4.9500 |
4.3456 |
3.6536 |
4.5167 |
| 1.7701 |
3.7762 |
2.5598 |
3.7762 |
4.3266 |
| H18 |
3.2527 |
2.1768 |
2.2092 |
3.2602 |
3.9751 |
1.1053 |
3.4794 |
2.7362 |
4.1422 |
2.5206 |
2.3482 |
2.9706 |
4.3456 |
3.2766 |
4.5167 |
4.8788 |
1.7701 |
| 4.3266 |
3.7576 |
2.5598 |
3.7576 |
| H19 |
3.3305 |
2.1818 |
3.9605 |
3.4619 |
2.2097 |
3.4810 |
1.1048 |
2.7995 |
4.2282 |
2.4834 |
4.9500 |
4.3456 |
3.6536 |
4.5167 |
2.9046 |
2.3482 |
3.7762 |
4.3266 |
| 1.7701 |
3.7762 |
2.5598 |
| H20 |
3.2527 |
2.1768 |
3.2602 |
3.9751 |
2.2092 |
2.7362 |
1.1053 |
3.4794 |
4.1422 |
2.5206 |
4.3456 |
3.2766 |
4.5167 |
4.8788 |
2.3482 |
2.9706 |
2.5598 |
3.7576 |
1.7701 |
| 4.3266 |
3.7576 |
| H21 |
3.3305 |
2.1818 |
3.4619 |
2.2097 |
3.9605 |
2.7995 |
3.4810 |
1.1048 |
4.2282 |
2.4834 |
3.6536 |
4.5167 |
2.9046 |
2.3482 |
4.9500 |
4.3456 |
3.7762 |
2.5598 |
3.7762 |
4.3266 |
| 1.7701 |
| H22 |
3.2527 |
2.1768 |
3.9751 |
2.2092 |
3.2602 |
3.4794 |
2.7362 |
1.1053 |
4.1422 |
2.5206 |
4.5167 |
4.8788 |
2.3482 |
2.9706 |
4.3456 |
3.2766 |
4.3266 |
3.7576 |
2.5598 |
3.7576 |
1.7701 |
|
Maximum atom distance is 4.9500Å
between atoms H15 and H21.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C6 |
109.625 |
|
C1 |
C4 |
C8 |
109.625 |
|
C1 |
C5 |
C7 |
109.625 |
|
C2 |
C6 |
C3 |
109.625 |
|
C2 |
C7 |
C5 |
109.625 |
|
C2 |
C8 |
C4 |
109.625 |
|
C3 |
C1 |
C4 |
109.202 |
|
C3 |
C1 |
C5 |
109.202 |
|
C4 |
C1 |
C5 |
109.202 |
|
C6 |
C2 |
C7 |
109.202 |
|
C6 |
C2 |
C8 |
109.202 |
|
C7 |
C2 |
C8 |
109.202 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H11 |
109.758 |
|
C1 |
C3 |
H12 |
109.341 |
|
C1 |
C4 |
H13 |
109.758 |
|
C1 |
C4 |
H14 |
109.341 |
|
C1 |
C5 |
H15 |
109.758 |
|
C1 |
C5 |
H17 |
72.149 |
|
C2 |
C6 |
H17 |
109.758 |
|
C2 |
C6 |
H18 |
109.341 |
|
C2 |
C7 |
H19 |
109.758 |
|
C2 |
C7 |
H20 |
109.341 |
|
C2 |
C8 |
H21 |
109.758 |
|
C2 |
C8 |
H22 |
109.341 |
|
C3 |
C1 |
H9 |
109.739 |
|
C3 |
C6 |
H17 |
110.844 |
|
C3 |
C6 |
H18 |
110.780 |
|
C4 |
C1 |
H9 |
109.739 |
|
C4 |
C8 |
H21 |
110.844 |
|
C4 |
C8 |
H22 |
110.780 |
|
C5 |
C1 |
H9 |
109.739 |
|
C5 |
C7 |
H19 |
110.844 |
|
C5 |
C7 |
H20 |
110.780 |
|
C6 |
C2 |
H10 |
109.739 |
|
C6 |
C3 |
H11 |
110.844 |
|
C6 |
C3 |
H12 |
110.780 |
|
C7 |
C2 |
H10 |
109.739 |
|
C7 |
C5 |
H15 |
110.844 |
|
C7 |
C5 |
H16 |
110.780 |
|
C8 |
C2 |
H10 |
109.739 |
|
C8 |
C4 |
H13 |
110.844 |
|
C8 |
C4 |
H14 |
110.780 |
|
H11 |
C3 |
H12 |
106.437 |
|
H13 |
C4 |
H14 |
106.437 |
|
H15 |
C5 |
H16 |
106.437 |
|
H17 |
C6 |
H18 |
106.437 |
|
H19 |
C7 |
H20 |
106.437 |
|
H21 |
C8 |
H22 |
106.437 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.