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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/CEP-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 |
1.3042 |
|
1.3042 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
-1.3042 |
|
-1.3042 |
0.0000 |
-0.0000 |
| C3 |
-0.1375 |
1.4475 |
0.7702 |
|
0.7702 |
-1.4475 |
0.1375 |
| C4 |
1.3224 |
-0.6047 |
0.7702 |
|
0.7702 |
0.6047 |
-1.3224 |
| C5 |
-1.1849 |
-0.8429 |
0.7702 |
|
0.7702 |
0.8429 |
1.1849 |
| C6 |
0.1375 |
1.4475 |
-0.7702 |
|
-0.7702 |
-1.4475 |
-0.1375 |
| C7 |
-1.3224 |
-0.6047 |
-0.7702 |
|
-0.7702 |
0.6047 |
1.3224 |
| C8 |
1.1849 |
-0.8429 |
-0.7702 |
|
-0.7702 |
0.8429 |
-1.1849 |
| H9 |
0.0000 |
0.0000 |
2.4120 |
|
2.4120 |
0.0000 |
0.0000 |
| H10 |
0.0000 |
0.0000 |
-2.4120 |
|
-2.4120 |
0.0000 |
-0.0000 |
| H11 |
0.5777 |
2.1120 |
1.2919 |
|
1.2919 |
-2.1120 |
-0.5777 |
| H12 |
-1.1541 |
1.8277 |
0.9867 |
|
0.9867 |
-1.8277 |
1.1541 |
| H13 |
1.5402 |
-1.5564 |
1.2919 |
|
1.2919 |
1.5564 |
-1.5402 |
| H14 |
2.1599 |
0.0856 |
0.9867 |
|
0.9867 |
-0.0856 |
-2.1599 |
| H15 |
-2.1179 |
-0.5557 |
1.2919 |
|
1.2918 |
0.5557 |
2.1179 |
| H16 |
-1.0058 |
-1.9133 |
0.9867 |
|
0.9867 |
1.9133 |
1.0058 |
| H17 |
-0.5777 |
2.1120 |
-1.2919 |
|
-1.2919 |
-2.1120 |
0.5777 |
| H18 |
1.1541 |
1.8277 |
-0.9867 |
|
-0.9867 |
-1.8277 |
-1.1541 |
| H19 |
-1.5402 |
-1.5564 |
-1.2919 |
|
-1.2919 |
1.5564 |
1.5402 |
| H20 |
-2.1599 |
0.0856 |
-0.9867 |
|
-0.9867 |
-0.0856 |
2.1599 |
| H21 |
2.1179 |
-0.5557 |
-1.2919 |
|
-1.2918 |
0.5557 |
-2.1179 |
| H22 |
1.0058 |
-1.9133 |
-0.9867 |
|
-0.9867 |
1.9133 |
-1.0058 |
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 |
| 2.6085 |
1.5490 |
1.5490 |
1.5490 |
2.5333 |
2.5333 |
2.5333 |
1.1077 |
3.7162 |
2.1896 |
2.1848 |
2.1896 |
2.1848 |
2.1896 |
2.1848 |
3.3962 |
3.1497 |
3.3962 |
3.1497 |
3.3962 |
3.1497 |
| C2 |
2.6085 |
| 2.5333 |
2.5333 |
2.5333 |
1.5490 |
1.5490 |
1.5490 |
3.7162 |
1.1077 |
3.3962 |
3.1497 |
3.3962 |
3.1497 |
3.3962 |
3.1497 |
2.1896 |
2.1848 |
2.1896 |
2.1848 |
2.1896 |
2.1848 |
| C3 |
1.5490 |
2.5333 |
| 2.5185 |
2.5185 |
1.5647 |
2.8263 |
3.0606 |
2.1931 |
3.4986 |
1.1069 |
1.1067 |
3.4800 |
2.6795 |
2.8648 |
3.4780 |
2.2107 |
2.2134 |
3.9042 |
3.0052 |
3.6540 |
3.9609 |
| C4 |
1.5490 |
2.5333 |
2.5185 |
| 2.5185 |
2.8263 |
3.0606 |
1.5647 |
2.1931 |
3.4986 |
2.8648 |
3.4780 |
1.1069 |
1.1067 |
3.4800 |
2.6795 |
3.9042 |
3.0052 |
3.6540 |
3.9609 |
2.2107 |
2.2134 |
| C5 |
1.5490 |
2.5333 |
2.5185 |
2.5185 |
| 3.0606 |
1.5647 |
2.8263 |
2.1931 |
3.4986 |
3.4800 |
2.6795 |
2.8648 |
3.4780 |
1.1069 |
1.1067 |
3.6540 |
3.9609 |
2.2107 |
2.2134 |
3.9042 |
3.0052 |
| C6 |
2.5333 |
1.5490 |
1.5647 |
2.8263 |
3.0606 |
| 2.5185 |
2.5185 |
3.4986 |
2.1931 |
2.2107 |
2.2134 |
3.9042 |
3.0052 |
3.6540 |
3.9609 |
1.1069 |
1.1067 |
3.4800 |
2.6795 |
2.8648 |
3.4780 |
| C7 |
2.5333 |
1.5490 |
2.8263 |
3.0606 |
1.5647 |
2.5185 |
| 2.5185 |
3.4986 |
2.1931 |
3.9042 |
3.0052 |
3.6540 |
3.9609 |
2.2107 |
2.2134 |
2.8648 |
3.4780 |
1.1069 |
1.1067 |
3.4800 |
2.6795 |
| C8 |
2.5333 |
1.5490 |
3.0606 |
1.5647 |
2.8263 |
2.5185 |
2.5185 |
| 3.4986 |
2.1931 |
3.6540 |
3.9609 |
2.2107 |
2.2134 |
3.9042 |
3.0052 |
3.4800 |
2.6795 |
2.8648 |
3.4780 |
1.1069 |
1.1067 |
| H9 |
1.1077 |
3.7162 |
2.1931 |
2.1931 |
2.1931 |
3.4986 |
3.4986 |
3.4986 |
| 4.8239 |
2.4595 |
2.5892 |
2.4595 |
2.5892 |
2.4595 |
2.5892 |
4.3026 |
4.0278 |
4.3026 |
4.0278 |
4.3026 |
4.0278 |
| H10 |
3.7162 |
1.1077 |
3.4986 |
3.4986 |
3.4986 |
2.1931 |
2.1931 |
2.1931 |
4.8239 |
| 4.3026 |
4.0278 |
4.3026 |
4.0278 |
4.3026 |
4.0278 |
2.4595 |
2.5892 |
2.4595 |
2.5892 |
2.4595 |
2.5892 |
| H11 |
2.1896 |
3.3962 |
1.1069 |
2.8648 |
3.4800 |
2.2107 |
3.9042 |
3.6540 |
2.4595 |
4.3026 |
| 1.7814 |
3.7925 |
2.5889 |
3.7925 |
4.3364 |
2.8303 |
2.3674 |
4.9617 |
4.0979 |
4.0205 |
4.6452 |
| H12 |
2.1848 |
3.1497 |
1.1067 |
3.4780 |
2.6795 |
2.2134 |
3.0052 |
3.9609 |
2.5892 |
4.0278 |
1.7814 |
| 4.3364 |
3.7440 |
2.5889 |
3.7440 |
2.3674 |
3.0367 |
4.0979 |
2.8179 |
4.6452 |
4.7492 |
| H13 |
2.1896 |
3.3962 |
3.4800 |
1.1069 |
2.8648 |
3.9042 |
3.6540 |
2.2107 |
2.4595 |
4.3026 |
3.7925 |
4.3364 |
| 1.7814 |
3.7925 |
2.5889 |
4.9617 |
4.0979 |
4.0205 |
4.6452 |
2.8303 |
2.3674 |
| H14 |
2.1848 |
3.1497 |
2.6795 |
1.1067 |
3.4780 |
3.0052 |
3.9609 |
2.2134 |
2.5892 |
4.0278 |
2.5889 |
3.7440 |
1.7814 |
| 4.3364 |
3.7440 |
4.0979 |
2.8179 |
4.6452 |
4.7492 |
2.3674 |
3.0367 |
| H15 |
2.1896 |
3.3962 |
2.8648 |
3.4800 |
1.1069 |
3.6540 |
2.2107 |
3.9042 |
2.4595 |
4.3026 |
3.7925 |
2.5889 |
3.7925 |
4.3364 |
| 1.7814 |
4.0205 |
4.6452 |
2.8303 |
2.3674 |
4.9617 |
4.0979 |
| H16 |
2.1848 |
3.1497 |
3.4780 |
2.6795 |
1.1067 |
3.9609 |
2.2134 |
3.0052 |
2.5892 |
4.0278 |
4.3364 |
3.7440 |
2.5889 |
3.7440 |
1.7814 |
| 4.6452 |
4.7492 |
2.3674 |
3.0367 |
4.0979 |
2.8179 |
| H17 |
3.3962 |
2.1896 |
2.2107 |
3.9042 |
3.6540 |
1.1069 |
2.8648 |
3.4800 |
4.3026 |
2.4595 |
2.8303 |
2.3674 |
4.9617 |
4.0979 |
4.0205 |
4.6452 |
| 1.7814 |
3.7925 |
2.5889 |
3.7925 |
4.3364 |
| H18 |
3.1497 |
2.1848 |
2.2134 |
3.0052 |
3.9609 |
1.1067 |
3.4780 |
2.6795 |
4.0278 |
2.5892 |
2.3674 |
3.0367 |
4.0979 |
2.8179 |
4.6452 |
4.7492 |
1.7814 |
| 4.3364 |
3.7440 |
2.5889 |
3.7440 |
| H19 |
3.3962 |
2.1896 |
3.9042 |
3.6540 |
2.2107 |
3.4800 |
1.1069 |
2.8648 |
4.3026 |
2.4595 |
4.9617 |
4.0979 |
4.0205 |
4.6452 |
2.8303 |
2.3674 |
3.7925 |
4.3364 |
| 1.7814 |
3.7925 |
2.5889 |
| H20 |
3.1497 |
2.1848 |
3.0052 |
3.9609 |
2.2134 |
2.6795 |
1.1067 |
3.4780 |
4.0278 |
2.5892 |
4.0979 |
2.8179 |
4.6452 |
4.7492 |
2.3674 |
3.0367 |
2.5889 |
3.7440 |
1.7814 |
| 4.3364 |
3.7440 |
| H21 |
3.3962 |
2.1896 |
3.6540 |
2.2107 |
3.9042 |
2.8648 |
3.4800 |
1.1069 |
4.3026 |
2.4595 |
4.0205 |
4.6452 |
2.8303 |
2.3674 |
4.9617 |
4.0979 |
3.7925 |
2.5889 |
3.7925 |
4.3364 |
| 1.7814 |
| H22 |
3.1497 |
2.1848 |
3.9609 |
2.2134 |
3.0052 |
3.4780 |
2.6795 |
1.1067 |
4.0278 |
2.5892 |
4.6452 |
4.7492 |
2.3674 |
3.0367 |
4.0979 |
2.8179 |
4.3364 |
3.7440 |
2.5889 |
3.7440 |
1.7814 |
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Maximum atom distance is 4.9617Å
between atoms H11 and H19.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C6 |
108.893 |
|
C1 |
C4 |
C8 |
108.893 |
|
C1 |
C5 |
C7 |
108.893 |
|
C2 |
C6 |
C3 |
108.893 |
|
C2 |
C7 |
C5 |
108.893 |
|
C2 |
C8 |
C4 |
108.893 |
|
C3 |
C1 |
C4 |
108.765 |
|
C3 |
C1 |
C5 |
108.765 |
|
C4 |
C1 |
C5 |
108.765 |
|
C6 |
C2 |
C7 |
108.765 |
|
C6 |
C2 |
C8 |
108.765 |
|
C7 |
C2 |
C8 |
108.765 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H11 |
109.944 |
|
C1 |
C3 |
H12 |
109.577 |
|
C1 |
C4 |
H13 |
109.944 |
|
C1 |
C4 |
H14 |
109.577 |
|
C1 |
C5 |
H15 |
109.944 |
|
C1 |
C5 |
H17 |
68.128 |
|
C2 |
C6 |
H17 |
109.944 |
|
C2 |
C6 |
H18 |
109.577 |
|
C2 |
C7 |
H19 |
109.944 |
|
C2 |
C7 |
H20 |
109.577 |
|
C2 |
C8 |
H21 |
109.944 |
|
C2 |
C8 |
H22 |
109.577 |
|
C3 |
C1 |
H9 |
110.168 |
|
C3 |
C6 |
H17 |
110.511 |
|
C3 |
C6 |
H18 |
110.735 |
|
C4 |
C1 |
H9 |
110.168 |
|
C4 |
C8 |
H21 |
110.512 |
|
C4 |
C8 |
H22 |
110.735 |
|
C5 |
C1 |
H9 |
110.168 |
|
C5 |
C7 |
H19 |
110.511 |
|
C5 |
C7 |
H20 |
110.735 |
|
C6 |
C2 |
H10 |
110.168 |
|
C6 |
C3 |
H11 |
110.511 |
|
C6 |
C3 |
H12 |
110.735 |
|
C7 |
C2 |
H10 |
110.168 |
|
C7 |
C5 |
H15 |
110.512 |
|
C7 |
C5 |
H16 |
110.735 |
|
C8 |
C2 |
H10 |
110.168 |
|
C8 |
C4 |
H13 |
110.511 |
|
C8 |
C4 |
H14 |
110.735 |
|
H11 |
C3 |
H12 |
107.166 |
|
H13 |
C4 |
H14 |
107.165 |
|
H15 |
C5 |
H16 |
107.166 |
|
H17 |
C6 |
H18 |
107.166 |
|
H19 |
C7 |
H20 |
107.165 |
|
H21 |
C8 |
H22 |
107.166 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.