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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
TPSSh/6-31G(2df,p)
Point group is D3
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
1.2918 |
|
1.2918 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
-1.2918 |
|
-1.2918 |
0.0000 |
-0.0000 |
| C3 |
-0.1052 |
1.4357 |
0.7676 |
|
0.7676 |
-1.4357 |
0.1052 |
| C4 |
1.2960 |
-0.6268 |
0.7676 |
|
0.7676 |
0.6268 |
-1.2960 |
| C5 |
-1.1908 |
-0.8090 |
0.7676 |
|
0.7676 |
0.8090 |
1.1908 |
| C6 |
0.1052 |
1.4357 |
-0.7676 |
|
-0.7676 |
-1.4357 |
-0.1052 |
| C7 |
-1.2960 |
-0.6268 |
-0.7676 |
|
-0.7676 |
0.6268 |
1.2960 |
| C8 |
1.1908 |
-0.8090 |
-0.7676 |
|
-0.7676 |
0.8090 |
-1.1908 |
| H9 |
0.0000 |
0.0000 |
2.4007 |
|
2.4007 |
0.0000 |
0.0000 |
| H10 |
0.0000 |
0.0000 |
-2.4007 |
|
-2.4007 |
0.0000 |
-0.0000 |
| H11 |
0.7363 |
2.0362 |
1.1741 |
|
1.1741 |
-2.0362 |
-0.7363 |
| H12 |
-1.0422 |
1.9355 |
1.2036 |
|
1.2036 |
-1.9355 |
1.0422 |
| H13 |
1.3953 |
-1.6557 |
1.1741 |
|
1.1741 |
1.6557 |
-1.3953 |
| H14 |
2.1973 |
-0.0652 |
1.2036 |
|
1.2036 |
0.0652 |
-2.1973 |
| H15 |
-2.1316 |
-0.3805 |
1.1741 |
|
1.1741 |
0.3805 |
2.1316 |
| H16 |
-1.1551 |
-1.8703 |
1.2036 |
|
1.2036 |
1.8703 |
1.1551 |
| H17 |
-0.7363 |
2.0362 |
-1.1741 |
|
-1.1741 |
-2.0362 |
0.7363 |
| H18 |
1.0422 |
1.9355 |
-1.2036 |
|
-1.2036 |
-1.9355 |
-1.0422 |
| H19 |
-1.3953 |
-1.6557 |
-1.1741 |
|
-1.1741 |
1.6557 |
1.3953 |
| H20 |
-2.1973 |
-0.0652 |
-1.2036 |
|
-1.2036 |
0.0652 |
2.1973 |
| H21 |
2.1316 |
-0.3805 |
-1.1741 |
|
-1.1741 |
0.3805 |
-2.1316 |
| H22 |
1.1551 |
-1.8703 |
-1.2036 |
|
-1.2036 |
1.8703 |
-1.1551 |
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 |
| 2.5836 |
1.5321 |
1.5321 |
1.5321 |
2.5127 |
2.5127 |
2.5127 |
1.1089 |
3.6925 |
2.1685 |
2.2000 |
2.1685 |
2.2000 |
2.1685 |
2.2000 |
3.2816 |
3.3256 |
3.2816 |
3.3256 |
3.2816 |
3.3256 |
| C2 |
2.5836 |
| 2.5127 |
2.5127 |
2.5127 |
1.5321 |
1.5321 |
1.5321 |
3.6925 |
1.1089 |
3.2816 |
3.3256 |
3.2816 |
3.3256 |
3.2816 |
3.3256 |
2.1685 |
2.2000 |
2.1685 |
2.2000 |
2.1685 |
2.2000 |
| C3 |
1.5321 |
2.5127 |
| 2.4934 |
2.4934 |
1.5495 |
2.8335 |
3.0124 |
2.1771 |
3.4800 |
1.1108 |
1.1480 |
3.4603 |
2.7828 |
2.7514 |
3.4961 |
2.1281 |
2.3349 |
3.8719 |
3.2427 |
3.4744 |
4.0502 |
| C4 |
1.5321 |
2.5127 |
2.4934 |
| 2.4934 |
2.8335 |
3.0124 |
1.5495 |
2.1771 |
3.4800 |
2.7514 |
3.4961 |
1.1108 |
1.1480 |
3.4603 |
2.7828 |
3.8719 |
3.2427 |
3.4744 |
4.0502 |
2.1281 |
2.3349 |
| C5 |
1.5321 |
2.5127 |
2.4934 |
2.4934 |
| 3.0124 |
1.5495 |
2.8335 |
2.1771 |
3.4800 |
3.4603 |
2.7828 |
2.7514 |
3.4961 |
1.1108 |
1.1480 |
3.4744 |
4.0502 |
2.1281 |
2.3349 |
3.8719 |
3.2427 |
| C6 |
2.5127 |
1.5321 |
1.5495 |
2.8335 |
3.0124 |
| 2.4934 |
2.4934 |
3.4800 |
2.1771 |
2.1281 |
2.3349 |
3.8719 |
3.2427 |
3.4744 |
4.0502 |
1.1108 |
1.1480 |
3.4603 |
2.7828 |
2.7514 |
3.4961 |
| C7 |
2.5127 |
1.5321 |
2.8335 |
3.0124 |
1.5495 |
2.4934 |
| 2.4934 |
3.4800 |
2.1771 |
3.8719 |
3.2427 |
3.4744 |
4.0502 |
2.1281 |
2.3349 |
2.7514 |
3.4961 |
1.1108 |
1.1480 |
3.4603 |
2.7828 |
| C8 |
2.5127 |
1.5321 |
3.0124 |
1.5495 |
2.8335 |
2.4934 |
2.4934 |
| 3.4800 |
2.1771 |
3.4744 |
4.0502 |
2.1281 |
2.3349 |
3.8719 |
3.2427 |
3.4603 |
2.7828 |
2.7514 |
3.4961 |
1.1108 |
1.1480 |
| H9 |
1.1089 |
3.6925 |
2.1771 |
2.1771 |
2.1771 |
3.4800 |
3.4800 |
3.4800 |
| 4.8015 |
2.4886 |
2.5031 |
2.4886 |
2.5031 |
2.4886 |
2.5031 |
4.1794 |
4.2218 |
4.1794 |
4.2218 |
4.1794 |
4.2218 |
| H10 |
3.6925 |
1.1089 |
3.4800 |
3.4800 |
3.4800 |
2.1771 |
2.1771 |
2.1771 |
4.8015 |
| 4.1794 |
4.2218 |
4.1794 |
4.2218 |
4.1794 |
4.2218 |
2.4886 |
2.5031 |
2.4886 |
2.5031 |
2.4886 |
2.5031 |
| H11 |
2.1685 |
3.2816 |
1.1108 |
2.7514 |
3.4603 |
2.1281 |
3.8719 |
3.4744 |
2.4886 |
4.1794 |
| 1.7816 |
3.7503 |
2.5596 |
3.7503 |
4.3404 |
2.7717 |
2.3994 |
4.8670 |
4.3214 |
3.6471 |
4.5924 |
| H12 |
2.2000 |
3.3256 |
1.1480 |
3.4961 |
2.7828 |
2.3349 |
3.2427 |
4.0502 |
2.5031 |
4.2218 |
1.7816 |
| 4.3404 |
3.8075 |
2.5596 |
3.8075 |
2.3994 |
3.1842 |
4.3214 |
3.3363 |
4.5924 |
5.0107 |
| H13 |
2.1685 |
3.2816 |
3.4603 |
1.1108 |
2.7514 |
3.8719 |
3.4744 |
2.1281 |
2.4886 |
4.1794 |
3.7503 |
4.3404 |
| 1.7816 |
3.7503 |
2.5596 |
4.8670 |
4.3214 |
3.6471 |
4.5924 |
2.7717 |
2.3994 |
| H14 |
2.2000 |
3.3256 |
2.7828 |
1.1480 |
3.4961 |
3.2427 |
4.0502 |
2.3349 |
2.5031 |
4.2218 |
2.5596 |
3.8075 |
1.7816 |
| 4.3404 |
3.8075 |
4.3214 |
3.3363 |
4.5924 |
5.0107 |
2.3994 |
3.1842 |
| H15 |
2.1685 |
3.2816 |
2.7514 |
3.4603 |
1.1108 |
3.4744 |
2.1281 |
3.8719 |
2.4886 |
4.1794 |
3.7503 |
2.5596 |
3.7503 |
4.3404 |
| 1.7816 |
3.6471 |
4.5924 |
2.7717 |
2.3994 |
4.8670 |
4.3214 |
| H16 |
2.2000 |
3.3256 |
3.4961 |
2.7828 |
1.1480 |
4.0502 |
2.3349 |
3.2427 |
2.5031 |
4.2218 |
4.3404 |
3.8075 |
2.5596 |
3.8075 |
1.7816 |
| 4.5924 |
5.0107 |
2.3994 |
3.1842 |
4.3214 |
3.3363 |
| H17 |
3.2816 |
2.1685 |
2.1281 |
3.8719 |
3.4744 |
1.1108 |
2.7514 |
3.4603 |
4.1794 |
2.4886 |
2.7717 |
2.3994 |
4.8670 |
4.3214 |
3.6471 |
4.5924 |
| 1.7816 |
3.7503 |
2.5596 |
3.7503 |
4.3404 |
| H18 |
3.3256 |
2.2000 |
2.3349 |
3.2427 |
4.0502 |
1.1480 |
3.4961 |
2.7828 |
4.2218 |
2.5031 |
2.3994 |
3.1842 |
4.3214 |
3.3363 |
4.5924 |
5.0107 |
1.7816 |
| 4.3404 |
3.8075 |
2.5596 |
3.8075 |
| H19 |
3.2816 |
2.1685 |
3.8719 |
3.4744 |
2.1281 |
3.4603 |
1.1108 |
2.7514 |
4.1794 |
2.4886 |
4.8670 |
4.3214 |
3.6471 |
4.5924 |
2.7717 |
2.3994 |
3.7503 |
4.3404 |
| 1.7816 |
3.7503 |
2.5596 |
| H20 |
3.3256 |
2.2000 |
3.2427 |
4.0502 |
2.3349 |
2.7828 |
1.1480 |
3.4961 |
4.2218 |
2.5031 |
4.3214 |
3.3363 |
4.5924 |
5.0107 |
2.3994 |
3.1842 |
2.5596 |
3.8075 |
1.7816 |
| 4.3404 |
3.8075 |
| H21 |
3.2816 |
2.1685 |
3.4744 |
2.1281 |
3.8719 |
2.7514 |
3.4603 |
1.1108 |
4.1794 |
2.4886 |
3.6471 |
4.5924 |
2.7717 |
2.3994 |
4.8670 |
4.3214 |
3.7503 |
2.5596 |
3.7503 |
4.3404 |
| 1.7816 |
| H22 |
3.3256 |
2.2000 |
4.0502 |
2.3349 |
3.2427 |
3.4961 |
2.7828 |
1.1480 |
4.2218 |
2.5031 |
4.5924 |
5.0107 |
2.3994 |
3.1842 |
4.3214 |
3.3363 |
4.3404 |
3.8075 |
2.5596 |
3.8075 |
1.7816 |
|
Maximum atom distance is 5.0107Å
between atoms H12 and H22.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C6 |
109.251 |
|
C1 |
C4 |
C8 |
109.251 |
|
C1 |
C5 |
C7 |
109.251 |
|
C2 |
C6 |
C3 |
109.251 |
|
C2 |
C7 |
C5 |
109.251 |
|
C2 |
C8 |
C4 |
109.251 |
|
C3 |
C1 |
C4 |
108.927 |
|
C3 |
C1 |
C5 |
108.927 |
|
C4 |
C1 |
C5 |
108.927 |
|
C6 |
C2 |
C7 |
108.927 |
|
C6 |
C2 |
C8 |
108.927 |
|
C7 |
C2 |
C8 |
108.927 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H11 |
109.231 |
|
C1 |
C3 |
H12 |
109.513 |
|
C1 |
C4 |
H13 |
109.231 |
|
C1 |
C4 |
H14 |
109.513 |
|
C1 |
C5 |
H15 |
109.231 |
|
C1 |
C5 |
H17 |
69.950 |
|
C2 |
C6 |
H17 |
109.231 |
|
C2 |
C6 |
H18 |
109.513 |
|
C2 |
C7 |
H19 |
109.231 |
|
C2 |
C7 |
H20 |
109.513 |
|
C2 |
C8 |
H21 |
109.231 |
|
C2 |
C8 |
H22 |
109.513 |
|
C3 |
C1 |
H9 |
110.011 |
|
C3 |
C6 |
H17 |
105.054 |
|
C3 |
C6 |
H18 |
119.150 |
|
C4 |
C1 |
H9 |
110.011 |
|
C4 |
C8 |
H21 |
105.055 |
|
C4 |
C8 |
H22 |
119.150 |
|
C5 |
C1 |
H9 |
110.011 |
|
C5 |
C7 |
H19 |
105.054 |
|
C5 |
C7 |
H20 |
119.150 |
|
C6 |
C2 |
H10 |
110.011 |
|
C6 |
C3 |
H11 |
105.054 |
|
C6 |
C3 |
H12 |
119.150 |
|
C7 |
C2 |
H10 |
110.011 |
|
C7 |
C5 |
H15 |
105.055 |
|
C7 |
C5 |
H16 |
119.150 |
|
C8 |
C2 |
H10 |
110.011 |
|
C8 |
C4 |
H13 |
105.054 |
|
C8 |
C4 |
H14 |
119.150 |
|
H11 |
C3 |
H12 |
104.121 |
|
H13 |
C4 |
H14 |
104.121 |
|
H15 |
C5 |
H16 |
104.121 |
|
H17 |
C6 |
H18 |
104.121 |
|
H19 |
C7 |
H20 |
104.121 |
|
H21 |
C8 |
H22 |
104.121 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.