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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
B1B95/3-21G
Point group is D3
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
1.2973 |
|
1.2973 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
-1.2973 |
|
-1.2973 |
0.0000 |
0.0000 |
| C3 |
-0.1635 |
1.4320 |
0.7583 |
|
0.7583 |
-0.7687 |
1.2192 |
| C4 |
1.3219 |
-0.5744 |
0.7583 |
|
0.7583 |
1.4402 |
0.0561 |
| C5 |
-1.1584 |
-0.8576 |
0.7583 |
|
0.7583 |
-0.6715 |
-1.2753 |
| C6 |
0.1635 |
1.4320 |
-0.7583 |
|
-0.7583 |
-0.4741 |
1.3611 |
| C7 |
-1.3219 |
-0.5744 |
-0.7583 |
|
-0.7583 |
-0.9417 |
-1.0911 |
| C8 |
1.1584 |
-0.8576 |
-0.7583 |
|
-0.7583 |
1.4158 |
-0.2699 |
| H9 |
0.0000 |
0.0000 |
2.3909 |
|
2.3909 |
0.0000 |
0.0000 |
| H10 |
0.0000 |
0.0000 |
-2.3909 |
|
-2.3909 |
0.0000 |
0.0000 |
| H11 |
0.5011 |
2.1176 |
1.2923 |
|
1.2923 |
-0.4674 |
2.1253 |
| H12 |
-1.1936 |
1.7646 |
0.9267 |
|
0.9267 |
-1.8411 |
1.0718 |
| H13 |
1.5834 |
-1.4928 |
1.2923 |
|
1.2923 |
2.0743 |
-0.6578 |
| H14 |
2.1250 |
0.1514 |
0.9267 |
|
0.9267 |
1.8488 |
1.0585 |
| H15 |
-2.0845 |
-0.6248 |
1.2923 |
|
1.2923 |
-1.6069 |
-1.4675 |
| H16 |
-0.9314 |
-1.9160 |
0.9267 |
|
0.9267 |
-0.0077 |
-2.1304 |
| H17 |
-0.5011 |
2.1176 |
-1.2923 |
|
-1.2923 |
-1.3704 |
1.6904 |
| H18 |
1.1936 |
1.7646 |
-0.9267 |
|
-0.9267 |
0.3097 |
2.1078 |
| H19 |
-1.5834 |
-1.4928 |
-1.2923 |
|
-1.2923 |
-0.7787 |
-2.0320 |
| H20 |
-2.1250 |
0.1514 |
-0.9267 |
|
-0.9267 |
-1.9802 |
-0.7857 |
| H21 |
2.0845 |
-0.6248 |
-1.2923 |
|
-1.2923 |
2.1491 |
0.3416 |
| H22 |
0.9314 |
-1.9160 |
-0.9267 |
|
-0.9267 |
1.6705 |
-1.3221 |
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 |
| 2.5947 |
1.5388 |
1.5388 |
1.5388 |
2.5105 |
2.5105 |
2.5105 |
1.0936 |
3.6882 |
2.1761 |
2.1624 |
2.1761 |
2.1624 |
2.1761 |
2.1624 |
3.3825 |
3.0797 |
3.3825 |
3.0797 |
3.3825 |
3.0797 |
| C2 |
2.5947 |
| 2.5105 |
2.5105 |
2.5105 |
1.5388 |
1.5388 |
1.5388 |
3.6882 |
1.0936 |
3.3825 |
3.0797 |
3.3825 |
3.0797 |
3.3825 |
3.0797 |
2.1761 |
2.1624 |
2.1761 |
2.1624 |
2.1761 |
2.1624 |
| C3 |
1.5388 |
2.5105 |
| 2.4963 |
2.4963 |
1.5514 |
2.7690 |
3.0478 |
2.1778 |
3.4633 |
1.0941 |
1.0955 |
3.4483 |
2.6278 |
2.8646 |
3.4390 |
2.1883 |
2.1889 |
3.8438 |
2.8855 |
3.6727 |
3.9047 |
| C4 |
1.5388 |
2.5105 |
2.4963 |
| 2.4963 |
2.7690 |
3.0478 |
1.5514 |
2.1778 |
3.4633 |
2.8646 |
3.4390 |
1.0941 |
1.0955 |
3.4483 |
2.6278 |
3.8438 |
2.8855 |
3.6727 |
3.9047 |
2.1883 |
2.1889 |
| C5 |
1.5388 |
2.5105 |
2.4963 |
2.4963 |
| 3.0478 |
1.5514 |
2.7690 |
2.1778 |
3.4633 |
3.4483 |
2.6278 |
2.8646 |
3.4390 |
1.0941 |
1.0955 |
3.6727 |
3.9047 |
2.1883 |
2.1889 |
3.8438 |
2.8855 |
| C6 |
2.5105 |
1.5388 |
1.5514 |
2.7690 |
3.0478 |
| 2.4963 |
2.4963 |
3.4633 |
2.1778 |
2.1883 |
2.1889 |
3.8438 |
2.8855 |
3.6727 |
3.9047 |
1.0941 |
1.0955 |
3.4483 |
2.6278 |
2.8646 |
3.4390 |
| C7 |
2.5105 |
1.5388 |
2.7690 |
3.0478 |
1.5514 |
2.4963 |
| 2.4963 |
3.4633 |
2.1778 |
3.8438 |
2.8855 |
3.6727 |
3.9047 |
2.1883 |
2.1889 |
2.8646 |
3.4390 |
1.0941 |
1.0955 |
3.4483 |
2.6278 |
| C8 |
2.5105 |
1.5388 |
3.0478 |
1.5514 |
2.7690 |
2.4963 |
2.4963 |
| 3.4633 |
2.1778 |
3.6727 |
3.9047 |
2.1883 |
2.1889 |
3.8438 |
2.8855 |
3.4483 |
2.6278 |
2.8646 |
3.4390 |
1.0941 |
1.0955 |
| H9 |
1.0936 |
3.6882 |
2.1778 |
2.1778 |
2.1778 |
3.4633 |
3.4633 |
3.4633 |
| 4.7818 |
2.4377 |
2.5851 |
2.4377 |
2.5851 |
2.4377 |
2.5851 |
4.2780 |
3.9427 |
4.2780 |
3.9427 |
4.2780 |
3.9427 |
| H10 |
3.6882 |
1.0936 |
3.4633 |
3.4633 |
3.4633 |
2.1778 |
2.1778 |
2.1778 |
4.7818 |
| 4.2780 |
3.9427 |
4.2780 |
3.9427 |
4.2780 |
3.9427 |
2.4377 |
2.5851 |
2.4377 |
2.5851 |
2.4377 |
2.5851 |
| H11 |
2.1761 |
3.3825 |
1.0941 |
2.8646 |
3.4483 |
2.1883 |
3.8438 |
3.6727 |
2.4377 |
4.2780 |
| 1.7693 |
3.7692 |
2.5762 |
3.7692 |
4.2961 |
2.7721 |
2.3511 |
4.9051 |
3.9606 |
4.0876 |
4.6238 |
| H12 |
2.1624 |
3.0797 |
1.0955 |
3.4390 |
2.6278 |
2.1889 |
2.8855 |
3.9047 |
2.5851 |
3.9427 |
1.7693 |
| 4.2961 |
3.6899 |
2.5762 |
3.6899 |
2.3511 |
3.0222 |
3.9606 |
2.6277 |
4.6238 |
4.6365 |
| H13 |
2.1761 |
3.3825 |
3.4483 |
1.0941 |
2.8646 |
3.8438 |
3.6727 |
2.1883 |
2.4377 |
4.2780 |
3.7692 |
4.2961 |
| 1.7693 |
3.7692 |
2.5762 |
4.9051 |
3.9606 |
4.0876 |
4.6238 |
2.7721 |
2.3511 |
| H14 |
2.1624 |
3.0797 |
2.6278 |
1.0955 |
3.4390 |
2.8855 |
3.9047 |
2.1889 |
2.5851 |
3.9427 |
2.5762 |
3.6899 |
1.7693 |
| 4.2961 |
3.6899 |
3.9606 |
2.6277 |
4.6238 |
4.6365 |
2.3511 |
3.0222 |
| H15 |
2.1761 |
3.3825 |
2.8646 |
3.4483 |
1.0941 |
3.6727 |
2.1883 |
3.8438 |
2.4377 |
4.2780 |
3.7692 |
2.5762 |
3.7692 |
4.2961 |
| 1.7693 |
4.0876 |
4.6238 |
2.7721 |
2.3511 |
4.9051 |
3.9606 |
| H16 |
2.1624 |
3.0797 |
3.4390 |
2.6278 |
1.0955 |
3.9047 |
2.1889 |
2.8855 |
2.5851 |
3.9427 |
4.2961 |
3.6899 |
2.5762 |
3.6899 |
1.7693 |
| 4.6238 |
4.6365 |
2.3511 |
3.0222 |
3.9606 |
2.6277 |
| H17 |
3.3825 |
2.1761 |
2.1883 |
3.8438 |
3.6727 |
1.0941 |
2.8646 |
3.4483 |
4.2780 |
2.4377 |
2.7721 |
2.3511 |
4.9051 |
3.9606 |
4.0876 |
4.6238 |
| 1.7693 |
3.7692 |
2.5762 |
3.7692 |
4.2961 |
| H18 |
3.0797 |
2.1624 |
2.1889 |
2.8855 |
3.9047 |
1.0955 |
3.4390 |
2.6278 |
3.9427 |
2.5851 |
2.3511 |
3.0222 |
3.9606 |
2.6277 |
4.6238 |
4.6365 |
1.7693 |
| 4.2961 |
3.6899 |
2.5762 |
3.6899 |
| H19 |
3.3825 |
2.1761 |
3.8438 |
3.6727 |
2.1883 |
3.4483 |
1.0941 |
2.8646 |
4.2780 |
2.4377 |
4.9051 |
3.9606 |
4.0876 |
4.6238 |
2.7721 |
2.3511 |
3.7692 |
4.2961 |
| 1.7693 |
3.7692 |
2.5762 |
| H20 |
3.0797 |
2.1624 |
2.8855 |
3.9047 |
2.1889 |
2.6278 |
1.0955 |
3.4390 |
3.9427 |
2.5851 |
3.9606 |
2.6277 |
4.6238 |
4.6365 |
2.3511 |
3.0222 |
2.5762 |
3.6899 |
1.7693 |
| 4.2961 |
3.6899 |
| H21 |
3.3825 |
2.1761 |
3.6727 |
2.1883 |
3.8438 |
2.8646 |
3.4483 |
1.0941 |
4.2780 |
2.4377 |
4.0876 |
4.6238 |
2.7721 |
2.3511 |
4.9051 |
3.9606 |
3.7692 |
2.5762 |
3.7692 |
4.2961 |
| 1.7693 |
| H22 |
3.0797 |
2.1624 |
3.9047 |
2.1889 |
2.8855 |
3.4390 |
2.6278 |
1.0955 |
3.9427 |
2.5851 |
4.6238 |
4.6365 |
2.3511 |
3.0222 |
3.9606 |
2.6277 |
4.2961 |
3.6899 |
2.5762 |
3.6899 |
1.7693 |
|
Maximum atom distance is 4.9051Å
between atoms H15 and H21.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C6 |
108.667 |
|
C1 |
C4 |
C8 |
108.667 |
|
C1 |
C5 |
C7 |
108.667 |
|
C2 |
C6 |
C3 |
108.667 |
|
C2 |
C7 |
C5 |
108.667 |
|
C2 |
C8 |
C4 |
108.667 |
|
C3 |
C1 |
C4 |
108.416 |
|
C3 |
C1 |
C5 |
108.416 |
|
C4 |
C1 |
C5 |
108.416 |
|
C6 |
C2 |
C7 |
108.416 |
|
C6 |
C2 |
C8 |
108.416 |
|
C7 |
C2 |
C8 |
108.416 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H11 |
110.346 |
|
C1 |
C3 |
H12 |
109.184 |
|
C1 |
C4 |
H13 |
110.346 |
|
C1 |
C4 |
H14 |
109.184 |
|
C1 |
C5 |
H15 |
110.346 |
|
C1 |
C5 |
H17 |
67.009 |
|
C2 |
C6 |
H17 |
110.346 |
|
C2 |
C6 |
H18 |
109.184 |
|
C2 |
C7 |
H19 |
110.346 |
|
C2 |
C7 |
H20 |
109.184 |
|
C2 |
C8 |
H21 |
110.346 |
|
C2 |
C8 |
H22 |
109.184 |
|
C3 |
C1 |
H9 |
110.507 |
|
C3 |
C6 |
H17 |
110.432 |
|
C3 |
C6 |
H18 |
110.392 |
|
C4 |
C1 |
H9 |
110.507 |
|
C4 |
C8 |
H21 |
110.432 |
|
C4 |
C8 |
H22 |
110.392 |
|
C5 |
C1 |
H9 |
110.507 |
|
C5 |
C7 |
H19 |
110.432 |
|
C5 |
C7 |
H20 |
110.392 |
|
C6 |
C2 |
H10 |
110.507 |
|
C6 |
C3 |
H11 |
110.432 |
|
C6 |
C3 |
H12 |
110.392 |
|
C7 |
C2 |
H10 |
110.507 |
|
C7 |
C5 |
H15 |
110.432 |
|
C7 |
C5 |
H16 |
110.392 |
|
C8 |
C2 |
H10 |
110.507 |
|
C8 |
C4 |
H13 |
110.432 |
|
C8 |
C4 |
H14 |
110.392 |
|
H11 |
C3 |
H12 |
107.811 |
|
H13 |
C4 |
H14 |
107.811 |
|
H15 |
C5 |
H16 |
107.811 |
|
H17 |
C6 |
H18 |
107.811 |
|
H19 |
C7 |
H20 |
107.811 |
|
H21 |
C8 |
H22 |
107.811 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.