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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 D3
1910171554
InChI=1S/C8H14/c1-2-8-5-3-7(1)4-6-8/h7-8H,1-6H2/t7-,8+ INChIKey=GPRLTFBKWDERLU-OCAPTIKFSA-N
HF/Def2TZVPP
Point group is D3
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
1.2898 |
|
0.0000 |
-1.2898 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
-1.2898 |
|
0.0000 |
1.2898 |
0.0000 |
| C3 |
-0.0455 |
1.4410 |
0.7707 |
|
1.4410 |
-0.7707 |
0.0455 |
| C4 |
1.2707 |
-0.6812 |
0.7707 |
|
-0.6812 |
-0.7707 |
-1.2707 |
| C5 |
-1.2253 |
-0.7599 |
0.7707 |
|
-0.7599 |
-0.7707 |
1.2253 |
| C6 |
0.0455 |
1.4410 |
-0.7707 |
|
1.4410 |
0.7707 |
-0.0455 |
| C7 |
-1.2707 |
-0.6812 |
-0.7707 |
|
-0.6812 |
0.7707 |
1.2707 |
| C8 |
1.2253 |
-0.7599 |
-0.7707 |
|
-0.7599 |
0.7707 |
-1.2253 |
| H9 |
0.0000 |
0.0000 |
2.3741 |
|
0.0000 |
-2.3741 |
0.0000 |
| H10 |
0.0000 |
0.0000 |
-2.3741 |
|
0.0000 |
2.3741 |
0.0000 |
| H11 |
0.7708 |
2.0125 |
1.2043 |
|
2.0125 |
-1.2043 |
-0.7708 |
| H12 |
-0.9563 |
1.9236 |
1.1056 |
|
1.9236 |
-1.1056 |
0.9563 |
| H13 |
1.3574 |
-1.6738 |
1.2043 |
|
-1.6738 |
-1.2043 |
-1.3574 |
| H14 |
2.1440 |
-0.1337 |
1.1056 |
|
-0.1337 |
-1.1056 |
-2.1440 |
| H15 |
-2.1282 |
-0.3387 |
1.2043 |
|
-0.3387 |
-1.2043 |
2.1282 |
| H16 |
-1.1878 |
-1.7899 |
1.1056 |
|
-1.7899 |
-1.1056 |
1.1878 |
| H17 |
-0.7708 |
2.0125 |
-1.2043 |
|
2.0125 |
1.2043 |
0.7708 |
| H18 |
0.9563 |
1.9236 |
-1.1056 |
|
1.9236 |
1.1056 |
-0.9562 |
| H19 |
-1.3574 |
-1.6738 |
-1.2043 |
|
-1.6738 |
1.2043 |
1.3574 |
| H20 |
-2.1440 |
-0.1337 |
-1.1056 |
|
-0.1337 |
1.1056 |
2.1440 |
| H21 |
2.1282 |
-0.3387 |
-1.2043 |
|
-0.3387 |
1.2043 |
-2.1282 |
| H22 |
1.1878 |
-1.7899 |
-1.1056 |
|
-1.7899 |
1.1056 |
-1.1878 |
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 |
| 2.5797 |
1.5324 |
1.5324 |
1.5324 |
2.5149 |
2.5149 |
2.5149 |
1.0842 |
3.6639 |
2.1567 |
2.1561 |
2.1567 |
2.1561 |
2.1567 |
2.1561 |
3.2962 |
3.2176 |
3.2962 |
3.2176 |
3.2962 |
3.2176 |
| C2 |
2.5797 |
| 2.5149 |
2.5149 |
2.5149 |
1.5324 |
1.5324 |
1.5324 |
3.6639 |
1.0842 |
3.2962 |
3.2176 |
3.2962 |
3.2176 |
3.2962 |
3.2176 |
2.1567 |
2.1561 |
2.1567 |
2.1561 |
2.1567 |
2.1561 |
| C3 |
1.5324 |
2.5149 |
| 2.4972 |
2.4972 |
1.5441 |
2.8950 |
2.9723 |
2.1562 |
3.4595 |
1.0866 |
1.0838 |
3.4436 |
2.7177 |
2.7737 |
3.4433 |
2.1802 |
2.1811 |
3.9146 |
3.2256 |
3.4341 |
3.9346 |
| C4 |
1.5324 |
2.5149 |
2.4972 |
| 2.4972 |
2.8950 |
2.9723 |
1.5441 |
2.1562 |
3.4595 |
2.7737 |
3.4433 |
1.0866 |
1.0838 |
3.4436 |
2.7177 |
3.9146 |
3.2256 |
3.4341 |
3.9346 |
2.1802 |
2.1811 |
| C5 |
1.5324 |
2.5149 |
2.4972 |
2.4972 |
| 2.9723 |
1.5441 |
2.8950 |
2.1562 |
3.4595 |
3.4436 |
2.7177 |
2.7737 |
3.4433 |
1.0866 |
1.0838 |
3.4341 |
3.9346 |
2.1802 |
2.1811 |
3.9146 |
3.2256 |
| C6 |
2.5149 |
1.5324 |
1.5441 |
2.8950 |
2.9723 |
| 2.4972 |
2.4972 |
3.4595 |
2.1562 |
2.1802 |
2.1811 |
3.9146 |
3.2256 |
3.4341 |
3.9346 |
1.0866 |
1.0838 |
3.4436 |
2.7177 |
2.7737 |
3.4433 |
| C7 |
2.5149 |
1.5324 |
2.8950 |
2.9723 |
1.5441 |
2.4972 |
| 2.4972 |
3.4595 |
2.1562 |
3.9146 |
3.2256 |
3.4341 |
3.9346 |
2.1802 |
2.1811 |
2.7737 |
3.4433 |
1.0866 |
1.0838 |
3.4436 |
2.7177 |
| C8 |
2.5149 |
1.5324 |
2.9723 |
1.5441 |
2.8950 |
2.4972 |
2.4972 |
| 3.4595 |
2.1562 |
3.4341 |
3.9346 |
2.1802 |
2.1811 |
3.9146 |
3.2256 |
3.4436 |
2.7177 |
2.7737 |
3.4433 |
1.0866 |
1.0838 |
| H9 |
1.0842 |
3.6639 |
2.1562 |
2.1562 |
2.1562 |
3.4595 |
3.4595 |
3.4595 |
| 4.7481 |
2.4520 |
2.4947 |
2.4520 |
2.4947 |
2.4520 |
2.4947 |
4.1772 |
4.0894 |
4.1772 |
4.0894 |
4.1772 |
4.0894 |
| H10 |
3.6639 |
1.0842 |
3.4595 |
3.4595 |
3.4595 |
2.1562 |
2.1562 |
2.1562 |
4.7481 |
| 4.1772 |
4.0894 |
4.1772 |
4.0894 |
4.1772 |
4.0894 |
2.4520 |
2.4947 |
2.4520 |
2.4947 |
2.4520 |
2.4947 |
| H11 |
2.1567 |
3.2962 |
1.0866 |
2.7737 |
3.4436 |
2.1802 |
3.9146 |
3.4341 |
2.4520 |
4.1772 |
| 1.7321 |
3.7326 |
2.5498 |
3.7326 |
4.2783 |
2.8597 |
2.3191 |
4.8907 |
4.2939 |
3.6293 |
4.4686 |
| H12 |
2.1561 |
3.2176 |
1.0838 |
3.4433 |
2.7177 |
2.1811 |
3.2256 |
3.9346 |
2.4947 |
4.0894 |
1.7321 |
| 4.2783 |
3.7208 |
2.5498 |
3.7208 |
2.3191 |
2.9236 |
4.2939 |
3.2455 |
4.4686 |
4.8246 |
| H13 |
2.1567 |
3.2962 |
3.4436 |
1.0866 |
2.7737 |
3.9146 |
3.4341 |
2.1802 |
2.4520 |
4.1772 |
3.7326 |
4.2783 |
| 1.7321 |
3.7326 |
2.5498 |
4.8907 |
4.2939 |
3.6293 |
4.4686 |
2.8597 |
2.3191 |
| H14 |
2.1561 |
3.2176 |
2.7177 |
1.0838 |
3.4433 |
3.2256 |
3.9346 |
2.1811 |
2.4947 |
4.0894 |
2.5498 |
3.7208 |
1.7321 |
| 4.2783 |
3.7208 |
4.2939 |
3.2455 |
4.4686 |
4.8246 |
2.3191 |
2.9236 |
| H15 |
2.1567 |
3.2962 |
2.7737 |
3.4436 |
1.0866 |
3.4341 |
2.1802 |
3.9146 |
2.4520 |
4.1772 |
3.7326 |
2.5498 |
3.7326 |
4.2783 |
| 1.7321 |
3.6293 |
4.4686 |
2.8597 |
2.3191 |
4.8907 |
4.2939 |
| H16 |
2.1561 |
3.2176 |
3.4433 |
2.7177 |
1.0838 |
3.9346 |
2.1811 |
3.2256 |
2.4947 |
4.0894 |
4.2783 |
3.7208 |
2.5498 |
3.7208 |
1.7321 |
| 4.4686 |
4.8246 |
2.3191 |
2.9236 |
4.2939 |
3.2455 |
| H17 |
3.2962 |
2.1567 |
2.1802 |
3.9146 |
3.4341 |
1.0866 |
2.7737 |
3.4436 |
4.1772 |
2.4520 |
2.8597 |
2.3191 |
4.8907 |
4.2939 |
3.6293 |
4.4686 |
| 1.7321 |
3.7326 |
2.5498 |
3.7326 |
4.2783 |
| H18 |
3.2176 |
2.1561 |
2.1811 |
3.2256 |
3.9346 |
1.0838 |
3.4433 |
2.7177 |
4.0894 |
2.4947 |
2.3191 |
2.9236 |
4.2939 |
3.2455 |
4.4686 |
4.8246 |
1.7321 |
| 4.2783 |
3.7208 |
2.5498 |
3.7208 |
| H19 |
3.2962 |
2.1567 |
3.9146 |
3.4341 |
2.1802 |
3.4436 |
1.0866 |
2.7737 |
4.1772 |
2.4520 |
4.8907 |
4.2939 |
3.6293 |
4.4686 |
2.8597 |
2.3191 |
3.7326 |
4.2783 |
| 1.7321 |
3.7326 |
2.5498 |
| H20 |
3.2176 |
2.1561 |
3.2256 |
3.9346 |
2.1811 |
2.7177 |
1.0838 |
3.4433 |
4.0894 |
2.4947 |
4.2939 |
3.2455 |
4.4686 |
4.8246 |
2.3191 |
2.9236 |
2.5498 |
3.7208 |
1.7321 |
| 4.2783 |
3.7208 |
| H21 |
3.2962 |
2.1567 |
3.4341 |
2.1802 |
3.9146 |
2.7737 |
3.4436 |
1.0866 |
4.1772 |
2.4520 |
3.6293 |
4.4686 |
2.8597 |
2.3191 |
4.8907 |
4.2939 |
3.7326 |
2.5498 |
3.7326 |
4.2783 |
| 1.7321 |
| H22 |
3.2176 |
2.1561 |
3.9346 |
2.1811 |
3.2256 |
3.4433 |
2.7177 |
1.0838 |
4.0894 |
2.4947 |
4.4686 |
4.8246 |
2.3191 |
2.9236 |
4.2939 |
3.2455 |
4.2783 |
3.7208 |
2.5498 |
3.7208 |
1.7321 |
|
Maximum atom distance is 4.8907Å
between atoms H15 and H21.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C6 |
109.660 |
|
C1 |
C4 |
C8 |
109.660 |
|
C1 |
C5 |
C7 |
109.660 |
|
C2 |
C6 |
C3 |
109.660 |
|
C2 |
C7 |
C5 |
109.660 |
|
C2 |
C8 |
C4 |
109.660 |
|
C3 |
C1 |
C4 |
109.138 |
|
C3 |
C1 |
C5 |
109.138 |
|
C4 |
C1 |
C5 |
109.138 |
|
C6 |
C2 |
C7 |
109.138 |
|
C6 |
C2 |
C8 |
109.138 |
|
C7 |
C2 |
C8 |
109.138 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H11 |
109.698 |
|
C1 |
C3 |
H12 |
109.814 |
|
C1 |
C4 |
H13 |
109.698 |
|
C1 |
C4 |
H14 |
109.814 |
|
C1 |
C5 |
H15 |
109.698 |
|
C1 |
C5 |
H17 |
71.862 |
|
C2 |
C6 |
H17 |
109.698 |
|
C2 |
C6 |
H18 |
109.814 |
|
C2 |
C7 |
H19 |
109.698 |
|
C2 |
C7 |
H20 |
109.814 |
|
C2 |
C8 |
H21 |
109.698 |
|
C2 |
C8 |
H22 |
109.814 |
|
C3 |
C1 |
H9 |
109.802 |
|
C3 |
C6 |
H17 |
110.738 |
|
C3 |
C6 |
H18 |
110.976 |
|
C4 |
C1 |
H9 |
109.802 |
|
C4 |
C8 |
H21 |
110.738 |
|
C4 |
C8 |
H22 |
110.976 |
|
C5 |
C1 |
H9 |
109.802 |
|
C5 |
C7 |
H19 |
110.738 |
|
C5 |
C7 |
H20 |
110.976 |
|
C6 |
C2 |
H10 |
109.802 |
|
C6 |
C3 |
H11 |
110.738 |
|
C6 |
C3 |
H12 |
110.976 |
|
C7 |
C2 |
H10 |
109.802 |
|
C7 |
C5 |
H15 |
110.738 |
|
C7 |
C5 |
H16 |
110.976 |
|
C8 |
C2 |
H10 |
109.802 |
|
C8 |
C4 |
H13 |
110.738 |
|
C8 |
C4 |
H14 |
110.976 |
|
H11 |
C3 |
H12 |
105.892 |
|
H13 |
C4 |
H14 |
105.892 |
|
H15 |
C5 |
H16 |
105.892 |
|
H17 |
C6 |
H18 |
105.892 |
|
H19 |
C7 |
H20 |
105.892 |
|
H21 |
C8 |
H22 |
105.892 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.