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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
B2PLYP=FULL/6-31+G**
Point group is D3h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
1.2970 |
|
0.0000 |
1.2970 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
-1.2970 |
|
0.0000 |
-1.2970 |
0.0000 |
| C3 |
0.0000 |
1.4479 |
0.7782 |
|
1.4479 |
0.7782 |
-0.0000 |
| C4 |
1.2539 |
-0.7239 |
0.7782 |
|
-0.7239 |
0.7782 |
1.2539 |
| C5 |
-1.2539 |
-0.7239 |
0.7782 |
|
-0.7239 |
0.7782 |
-1.2539 |
| C6 |
0.0000 |
1.4479 |
-0.7782 |
|
1.4479 |
-0.7782 |
-0.0000 |
| C7 |
-1.2539 |
-0.7239 |
-0.7782 |
|
-0.7239 |
-0.7782 |
-1.2539 |
| C8 |
1.2539 |
-0.7239 |
-0.7782 |
|
-0.7239 |
-0.7782 |
1.2539 |
| H9 |
0.0000 |
0.0000 |
2.3916 |
|
0.0000 |
2.3916 |
0.0000 |
| H10 |
0.0000 |
0.0000 |
-2.3916 |
|
0.0000 |
-2.3916 |
0.0000 |
| H11 |
0.8774 |
1.9750 |
1.1654 |
|
1.9750 |
1.1654 |
0.8774 |
| H12 |
-0.8774 |
1.9750 |
1.1654 |
|
1.9750 |
1.1654 |
-0.8774 |
| H13 |
1.2717 |
-1.7473 |
1.1654 |
|
-1.7473 |
1.1654 |
1.2717 |
| H14 |
2.1490 |
-0.2277 |
1.1654 |
|
-0.2277 |
1.1654 |
2.1490 |
| H15 |
-2.1490 |
-0.2277 |
1.1654 |
|
-0.2277 |
1.1654 |
-2.1490 |
| H16 |
-1.2717 |
-1.7473 |
1.1654 |
|
-1.7473 |
1.1654 |
-1.2717 |
| H17 |
-0.8774 |
1.9750 |
-1.1654 |
|
1.9750 |
-1.1654 |
-0.8774 |
| H18 |
0.8774 |
1.9750 |
-1.1654 |
|
1.9750 |
-1.1654 |
0.8774 |
| H19 |
-1.2717 |
-1.7473 |
-1.1654 |
|
-1.7473 |
-1.1654 |
-1.2717 |
| H20 |
-2.1490 |
-0.2277 |
-1.1654 |
|
-0.2277 |
-1.1654 |
-2.1490 |
| H21 |
2.1490 |
-0.2277 |
-1.1654 |
|
-0.2277 |
-1.1654 |
2.1490 |
| H22 |
1.2717 |
-1.7473 |
-1.1654 |
|
-1.7473 |
-1.1654 |
1.2717 |
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 |
| 2.5940 |
1.5380 |
1.5380 |
1.5380 |
2.5304 |
2.5304 |
2.5304 |
1.0946 |
3.6886 |
2.1651 |
2.1651 |
2.1651 |
2.1651 |
2.1651 |
2.1651 |
3.2762 |
3.2762 |
3.2762 |
3.2762 |
3.2762 |
3.2762 |
| C2 |
2.5940 |
| 2.5304 |
2.5304 |
2.5304 |
1.5380 |
1.5380 |
1.5380 |
3.6886 |
1.0946 |
3.2762 |
3.2762 |
3.2762 |
3.2762 |
3.2762 |
3.2762 |
2.1651 |
2.1651 |
2.1651 |
2.1651 |
2.1651 |
2.1651 |
| C3 |
1.5380 |
2.5304 |
| 2.5078 |
2.5078 |
1.5564 |
2.9515 |
2.9515 |
2.1678 |
3.4848 |
1.0943 |
1.0943 |
3.4606 |
2.7524 |
2.7524 |
3.4606 |
2.1966 |
2.1966 |
3.9501 |
3.3471 |
3.3471 |
3.9501 |
| C4 |
1.5380 |
2.5304 |
2.5078 |
| 2.5078 |
2.9515 |
2.9515 |
1.5564 |
2.1678 |
3.4848 |
2.7524 |
3.4606 |
1.0943 |
1.0943 |
3.4606 |
2.7524 |
3.9501 |
3.3471 |
3.3471 |
3.9501 |
2.1966 |
2.1966 |
| C5 |
1.5380 |
2.5304 |
2.5078 |
2.5078 |
| 2.9515 |
1.5564 |
2.9515 |
2.1678 |
3.4848 |
3.4606 |
2.7524 |
2.7524 |
3.4606 |
1.0943 |
1.0943 |
3.3471 |
3.9501 |
2.1966 |
2.1966 |
3.9501 |
3.3471 |
| C6 |
2.5304 |
1.5380 |
1.5564 |
2.9515 |
2.9515 |
| 2.5078 |
2.5078 |
3.4848 |
2.1678 |
2.1966 |
2.1966 |
3.9501 |
3.3471 |
3.3471 |
3.9501 |
1.0943 |
1.0943 |
3.4606 |
2.7524 |
2.7524 |
3.4606 |
| C7 |
2.5304 |
1.5380 |
2.9515 |
2.9515 |
1.5564 |
2.5078 |
| 2.5078 |
3.4848 |
2.1678 |
3.9501 |
3.3471 |
3.3471 |
3.9501 |
2.1966 |
2.1966 |
2.7524 |
3.4606 |
1.0943 |
1.0943 |
3.4606 |
2.7524 |
| C8 |
2.5304 |
1.5380 |
2.9515 |
1.5564 |
2.9515 |
2.5078 |
2.5078 |
| 3.4848 |
2.1678 |
3.3471 |
3.9501 |
2.1966 |
2.1966 |
3.9501 |
3.3471 |
3.4606 |
2.7524 |
2.7524 |
3.4606 |
1.0943 |
1.0943 |
| H9 |
1.0946 |
3.6886 |
2.1678 |
2.1678 |
2.1678 |
3.4848 |
3.4848 |
3.4848 |
| 4.7832 |
2.4847 |
2.4847 |
2.4847 |
2.4847 |
2.4847 |
2.4847 |
4.1620 |
4.1620 |
4.1620 |
4.1620 |
4.1620 |
4.1620 |
| H10 |
3.6886 |
1.0946 |
3.4848 |
3.4848 |
3.4848 |
2.1678 |
2.1678 |
2.1678 |
4.7832 |
| 4.1620 |
4.1620 |
4.1620 |
4.1620 |
4.1620 |
4.1620 |
2.4847 |
2.4847 |
2.4847 |
2.4847 |
2.4847 |
2.4847 |
| H11 |
2.1651 |
3.2762 |
1.0943 |
2.7524 |
3.4606 |
2.1966 |
3.9501 |
3.3471 |
2.4847 |
4.1620 |
| 1.7547 |
3.7431 |
2.5434 |
3.7431 |
4.2981 |
2.9174 |
2.3307 |
4.8894 |
4.4094 |
3.4498 |
4.4094 |
| H12 |
2.1651 |
3.2762 |
1.0943 |
3.4606 |
2.7524 |
2.1966 |
3.3471 |
3.9501 |
2.4847 |
4.1620 |
1.7547 |
| 4.2981 |
3.7431 |
2.5434 |
3.7431 |
2.3307 |
2.9174 |
4.4094 |
3.4498 |
4.4094 |
4.8894 |
| H13 |
2.1651 |
3.2762 |
3.4606 |
1.0943 |
2.7524 |
3.9501 |
3.3471 |
2.1966 |
2.4847 |
4.1620 |
3.7431 |
4.2981 |
| 1.7547 |
3.7431 |
2.5434 |
4.8894 |
4.4094 |
3.4498 |
4.4094 |
2.9174 |
2.3307 |
| H14 |
2.1651 |
3.2762 |
2.7524 |
1.0943 |
3.4606 |
3.3471 |
3.9501 |
2.1966 |
2.4847 |
4.1620 |
2.5434 |
3.7431 |
1.7547 |
| 4.2981 |
3.7431 |
4.4094 |
3.4498 |
4.4094 |
4.8894 |
2.3307 |
2.9174 |
| H15 |
2.1651 |
3.2762 |
2.7524 |
3.4606 |
1.0943 |
3.3471 |
2.1966 |
3.9501 |
2.4847 |
4.1620 |
3.7431 |
2.5434 |
3.7431 |
4.2981 |
| 1.7547 |
3.4498 |
4.4094 |
2.9174 |
2.3307 |
4.8894 |
4.4094 |
| H16 |
2.1651 |
3.2762 |
3.4606 |
2.7524 |
1.0943 |
3.9501 |
2.1966 |
3.3471 |
2.4847 |
4.1620 |
4.2981 |
3.7431 |
2.5434 |
3.7431 |
1.7547 |
| 4.4094 |
4.8894 |
2.3307 |
2.9174 |
4.4094 |
3.4498 |
| H17 |
3.2762 |
2.1651 |
2.1966 |
3.9501 |
3.3471 |
1.0943 |
2.7524 |
3.4606 |
4.1620 |
2.4847 |
2.9174 |
2.3307 |
4.8894 |
4.4094 |
3.4498 |
4.4094 |
| 1.7547 |
3.7431 |
2.5434 |
3.7431 |
4.2981 |
| H18 |
3.2762 |
2.1651 |
2.1966 |
3.3471 |
3.9501 |
1.0943 |
3.4606 |
2.7524 |
4.1620 |
2.4847 |
2.3307 |
2.9174 |
4.4094 |
3.4498 |
4.4094 |
4.8894 |
1.7547 |
| 4.2981 |
3.7431 |
2.5434 |
3.7431 |
| H19 |
3.2762 |
2.1651 |
3.9501 |
3.3471 |
2.1966 |
3.4606 |
1.0943 |
2.7524 |
4.1620 |
2.4847 |
4.8894 |
4.4094 |
3.4498 |
4.4094 |
2.9174 |
2.3307 |
3.7431 |
4.2981 |
| 1.7547 |
3.7431 |
2.5434 |
| H20 |
3.2762 |
2.1651 |
3.3471 |
3.9501 |
2.1966 |
2.7524 |
1.0943 |
3.4606 |
4.1620 |
2.4847 |
4.4094 |
3.4498 |
4.4094 |
4.8894 |
2.3307 |
2.9174 |
2.5434 |
3.7431 |
1.7547 |
| 4.2981 |
3.7431 |
| H21 |
3.2762 |
2.1651 |
3.3471 |
2.1966 |
3.9501 |
2.7524 |
3.4606 |
1.0943 |
4.1620 |
2.4847 |
3.4498 |
4.4094 |
2.9174 |
2.3307 |
4.8894 |
4.4094 |
3.7431 |
2.5434 |
3.7431 |
4.2981 |
| 1.7547 |
| H22 |
3.2762 |
2.1651 |
3.9501 |
2.1966 |
3.3471 |
3.4606 |
2.7524 |
1.0943 |
4.1620 |
2.4847 |
4.4094 |
4.8894 |
2.3307 |
2.9174 |
4.4094 |
3.4498 |
4.2981 |
3.7431 |
2.5434 |
3.7431 |
1.7547 |
|
Maximum atom distance is 4.8894Å
between atoms H14 and H20.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C6 |
109.713 |
|
C1 |
C4 |
C8 |
109.713 |
|
C1 |
C5 |
C7 |
109.713 |
|
C2 |
C6 |
C3 |
109.713 |
|
C2 |
C7 |
C5 |
109.713 |
|
C2 |
C8 |
C4 |
109.713 |
|
C3 |
C1 |
C4 |
109.228 |
|
C3 |
C1 |
C5 |
109.228 |
|
C4 |
C1 |
C5 |
109.228 |
|
C6 |
C2 |
C7 |
109.228 |
|
C6 |
C2 |
C8 |
109.228 |
|
C7 |
C2 |
C8 |
109.228 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H11 |
109.519 |
|
C1 |
C3 |
H12 |
109.519 |
|
C1 |
C4 |
H13 |
109.519 |
|
C1 |
C4 |
H14 |
109.519 |
|
C1 |
C5 |
H15 |
109.519 |
|
C1 |
C5 |
H17 |
74.016 |
|
C2 |
C6 |
H17 |
109.519 |
|
C2 |
C6 |
H18 |
109.519 |
|
C2 |
C7 |
H19 |
109.519 |
|
C2 |
C7 |
H20 |
109.519 |
|
C2 |
C8 |
H21 |
109.519 |
|
C2 |
C8 |
H22 |
109.519 |
|
C3 |
C1 |
H9 |
109.713 |
|
C3 |
C6 |
H17 |
110.719 |
|
C3 |
C6 |
H18 |
110.719 |
|
C4 |
C1 |
H9 |
109.713 |
|
C4 |
C8 |
H21 |
110.719 |
|
C4 |
C8 |
H22 |
110.719 |
|
C5 |
C1 |
H9 |
109.713 |
|
C5 |
C7 |
H19 |
110.719 |
|
C5 |
C7 |
H20 |
110.719 |
|
C6 |
C2 |
H10 |
109.713 |
|
C6 |
C3 |
H11 |
110.719 |
|
C6 |
C3 |
H12 |
110.719 |
|
C7 |
C2 |
H10 |
109.713 |
|
C7 |
C5 |
H15 |
110.719 |
|
C7 |
C5 |
H16 |
110.719 |
|
C8 |
C2 |
H10 |
109.713 |
|
C8 |
C4 |
H13 |
110.719 |
|
C8 |
C4 |
H14 |
110.719 |
|
H11 |
C3 |
H12 |
106.597 |
|
H13 |
C4 |
H14 |
106.597 |
|
H15 |
C5 |
H16 |
106.597 |
|
H17 |
C6 |
H18 |
106.597 |
|
H19 |
C7 |
H20 |
106.597 |
|
H21 |
C8 |
H22 |
106.597 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.