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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
B3PW91/cc-pVTZ
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 |
|
1.2898 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
-1.2898 |
|
-1.2898 |
0.0000 |
0.0000 |
| C3 |
-0.0389 |
1.4411 |
0.7729 |
|
0.7729 |
1.0646 |
0.9720 |
| C4 |
1.2675 |
-0.6869 |
0.7729 |
|
0.7729 |
-1.3741 |
0.4360 |
| C5 |
-1.2286 |
-0.7542 |
0.7729 |
|
0.7729 |
0.3095 |
-1.4080 |
| C6 |
0.0389 |
1.4411 |
-0.7729 |
|
-0.7729 |
1.0107 |
1.0280 |
| C7 |
-1.2675 |
-0.6869 |
-0.7729 |
|
-0.7729 |
0.3849 |
-1.3893 |
| C8 |
1.2286 |
-0.7542 |
-0.7729 |
|
-0.7729 |
-1.3956 |
0.3613 |
| H9 |
0.0000 |
0.0000 |
2.3828 |
|
2.3828 |
0.0000 |
0.0000 |
| H10 |
0.0000 |
0.0000 |
-2.3828 |
|
-2.3828 |
0.0000 |
0.0000 |
| H11 |
0.7886 |
2.0112 |
1.2025 |
|
1.2025 |
0.9009 |
1.9635 |
| H12 |
-0.9579 |
1.9252 |
1.1139 |
|
1.1139 |
2.0510 |
0.6462 |
| H13 |
1.3475 |
-1.6886 |
1.2025 |
|
1.2025 |
-2.1509 |
-0.2015 |
| H14 |
2.1463 |
-0.1330 |
1.1139 |
|
1.1139 |
-1.5851 |
1.4531 |
| H15 |
-2.1361 |
-0.3227 |
1.2025 |
|
1.2025 |
1.2500 |
-1.7620 |
| H16 |
-1.1883 |
-1.7922 |
1.1139 |
|
1.1139 |
-0.4658 |
-2.0993 |
| H17 |
-0.7886 |
2.0112 |
-1.2025 |
|
-1.2025 |
1.9954 |
0.8278 |
| H18 |
0.9579 |
1.9252 |
-1.1139 |
|
-1.1139 |
0.7215 |
2.0257 |
| H19 |
-1.3475 |
-1.6886 |
-1.2025 |
|
-1.2025 |
-0.2808 |
-2.1420 |
| H20 |
-2.1463 |
-0.1330 |
-1.1139 |
|
-1.1139 |
1.3936 |
-1.6377 |
| H21 |
2.1361 |
-0.3227 |
-1.2025 |
|
-1.2025 |
-1.7146 |
1.3142 |
| H22 |
1.1883 |
-1.7922 |
-1.1139 |
|
-1.1139 |
-2.1151 |
-0.3880 |
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 |
| 2.5795 |
1.5315 |
1.5315 |
1.5315 |
2.5165 |
2.5165 |
2.5165 |
1.0931 |
3.6726 |
2.1621 |
2.1576 |
2.1621 |
2.1576 |
2.1621 |
2.1576 |
3.2982 |
3.2251 |
3.2982 |
3.2251 |
3.2982 |
3.2251 |
| C2 |
2.5795 |
| 2.5165 |
2.5165 |
2.5165 |
1.5315 |
1.5315 |
1.5315 |
3.6726 |
1.0931 |
3.2982 |
3.2251 |
3.2982 |
3.2251 |
3.2982 |
3.2251 |
2.1621 |
2.1576 |
2.1621 |
2.1576 |
2.1621 |
2.1576 |
| C3 |
1.5315 |
2.5165 |
| 2.4970 |
2.4970 |
1.5477 |
2.9029 |
2.9690 |
2.1611 |
3.4694 |
1.0929 |
1.0933 |
3.4498 |
2.7146 |
2.7738 |
3.4484 |
2.1884 |
2.1881 |
3.9255 |
3.2371 |
3.4268 |
3.9395 |
| C4 |
1.5315 |
2.5165 |
2.4970 |
| 2.4970 |
2.9029 |
2.9690 |
1.5477 |
2.1611 |
3.4694 |
2.7738 |
3.4484 |
1.0929 |
1.0933 |
3.4498 |
2.7146 |
3.9255 |
3.2371 |
3.4268 |
3.9395 |
2.1884 |
2.1881 |
| C5 |
1.5315 |
2.5165 |
2.4970 |
2.4970 |
| 2.9690 |
1.5477 |
2.9029 |
2.1611 |
3.4694 |
3.4498 |
2.7146 |
2.7738 |
3.4484 |
1.0929 |
1.0933 |
3.4268 |
3.9395 |
2.1884 |
2.1881 |
3.9255 |
3.2371 |
| C6 |
2.5165 |
1.5315 |
1.5477 |
2.9029 |
2.9690 |
| 2.4970 |
2.4970 |
3.4694 |
2.1611 |
2.1884 |
2.1881 |
3.9255 |
3.2371 |
3.4268 |
3.9395 |
1.0929 |
1.0933 |
3.4498 |
2.7146 |
2.7738 |
3.4484 |
| C7 |
2.5165 |
1.5315 |
2.9029 |
2.9690 |
1.5477 |
2.4970 |
| 2.4970 |
3.4694 |
2.1611 |
3.9255 |
3.2371 |
3.4268 |
3.9395 |
2.1884 |
2.1881 |
2.7738 |
3.4484 |
1.0929 |
1.0933 |
3.4498 |
2.7146 |
| C8 |
2.5165 |
1.5315 |
2.9690 |
1.5477 |
2.9029 |
2.4970 |
2.4970 |
| 3.4694 |
2.1611 |
3.4268 |
3.9395 |
2.1884 |
2.1881 |
3.9255 |
3.2371 |
3.4498 |
2.7146 |
2.7738 |
3.4484 |
1.0929 |
1.0933 |
| H9 |
1.0931 |
3.6726 |
2.1611 |
2.1611 |
2.1611 |
3.4694 |
3.4694 |
3.4694 |
| 4.7657 |
2.4618 |
2.4969 |
2.4618 |
2.4969 |
2.4618 |
2.4969 |
4.1859 |
4.1050 |
4.1859 |
4.1050 |
4.1859 |
4.1050 |
| H10 |
3.6726 |
1.0931 |
3.4694 |
3.4694 |
3.4694 |
2.1611 |
2.1611 |
2.1611 |
4.7657 |
| 4.1859 |
4.1050 |
4.1859 |
4.1050 |
4.1859 |
4.1050 |
2.4618 |
2.4969 |
2.4618 |
2.4969 |
2.4618 |
2.4969 |
| H11 |
2.1621 |
3.2982 |
1.0929 |
2.7738 |
3.4498 |
2.1884 |
3.9255 |
3.4268 |
2.4618 |
4.1859 |
| 1.7509 |
3.7418 |
2.5395 |
3.7418 |
4.2875 |
2.8760 |
2.3241 |
4.9026 |
4.3101 |
3.6120 |
4.4712 |
| H12 |
2.1576 |
3.2251 |
1.0933 |
3.4484 |
2.7146 |
2.1881 |
3.2371 |
3.9395 |
2.4969 |
4.1050 |
1.7509 |
| 4.2875 |
3.7246 |
2.5395 |
3.7246 |
2.3241 |
2.9382 |
4.3101 |
3.2575 |
4.4712 |
4.8361 |
| H13 |
2.1621 |
3.2982 |
3.4498 |
1.0929 |
2.7738 |
3.9255 |
3.4268 |
2.1884 |
2.4618 |
4.1859 |
3.7418 |
4.2875 |
| 1.7509 |
3.7418 |
2.5395 |
4.9026 |
4.3101 |
3.6120 |
4.4712 |
2.8760 |
2.3241 |
| H14 |
2.1576 |
3.2251 |
2.7146 |
1.0933 |
3.4484 |
3.2371 |
3.9395 |
2.1881 |
2.4969 |
4.1050 |
2.5395 |
3.7246 |
1.7509 |
| 4.2875 |
3.7246 |
4.3101 |
3.2575 |
4.4712 |
4.8361 |
2.3241 |
2.9382 |
| H15 |
2.1621 |
3.2982 |
2.7738 |
3.4498 |
1.0929 |
3.4268 |
2.1884 |
3.9255 |
2.4618 |
4.1859 |
3.7418 |
2.5395 |
3.7418 |
4.2875 |
| 1.7509 |
3.6120 |
4.4712 |
2.8760 |
2.3241 |
4.9026 |
4.3101 |
| H16 |
2.1576 |
3.2251 |
3.4484 |
2.7146 |
1.0933 |
3.9395 |
2.1881 |
3.2371 |
2.4969 |
4.1050 |
4.2875 |
3.7246 |
2.5395 |
3.7246 |
1.7509 |
| 4.4712 |
4.8361 |
2.3241 |
2.9382 |
4.3101 |
3.2575 |
| H17 |
3.2982 |
2.1621 |
2.1884 |
3.9255 |
3.4268 |
1.0929 |
2.7738 |
3.4498 |
4.1859 |
2.4618 |
2.8760 |
2.3241 |
4.9026 |
4.3101 |
3.6120 |
4.4712 |
| 1.7509 |
3.7418 |
2.5395 |
3.7418 |
4.2875 |
| H18 |
3.2251 |
2.1576 |
2.1881 |
3.2371 |
3.9395 |
1.0933 |
3.4484 |
2.7146 |
4.1050 |
2.4969 |
2.3241 |
2.9382 |
4.3101 |
3.2575 |
4.4712 |
4.8361 |
1.7509 |
| 4.2875 |
3.7246 |
2.5395 |
3.7246 |
| H19 |
3.2982 |
2.1621 |
3.9255 |
3.4268 |
2.1884 |
3.4498 |
1.0929 |
2.7738 |
4.1859 |
2.4618 |
4.9026 |
4.3101 |
3.6120 |
4.4712 |
2.8760 |
2.3241 |
3.7418 |
4.2875 |
| 1.7509 |
3.7418 |
2.5395 |
| H20 |
3.2251 |
2.1576 |
3.2371 |
3.9395 |
2.1881 |
2.7146 |
1.0933 |
3.4484 |
4.1050 |
2.4969 |
4.3101 |
3.2575 |
4.4712 |
4.8361 |
2.3241 |
2.9382 |
2.5395 |
3.7246 |
1.7509 |
| 4.2875 |
3.7246 |
| H21 |
3.2982 |
2.1621 |
3.4268 |
2.1884 |
3.9255 |
2.7738 |
3.4498 |
1.0929 |
4.1859 |
2.4618 |
3.6120 |
4.4712 |
2.8760 |
2.3241 |
4.9026 |
4.3101 |
3.7418 |
2.5395 |
3.7418 |
4.2875 |
| 1.7509 |
| H22 |
3.2251 |
2.1576 |
3.9395 |
2.1881 |
3.2371 |
3.4484 |
2.7146 |
1.0933 |
4.1050 |
2.4969 |
4.4712 |
4.8361 |
2.3241 |
2.9382 |
4.3101 |
3.2575 |
4.2875 |
3.7246 |
2.5395 |
3.7246 |
1.7509 |
|
Maximum atom distance is 4.9026Å
between atoms H11 and H19.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C6 |
109.622 |
|
C1 |
C4 |
C8 |
109.622 |
|
C1 |
C5 |
C7 |
109.622 |
|
C2 |
C6 |
C3 |
109.622 |
|
C2 |
C7 |
C5 |
109.622 |
|
C2 |
C8 |
C4 |
109.622 |
|
C3 |
C1 |
C4 |
109.216 |
|
C3 |
C1 |
C5 |
109.216 |
|
C4 |
C1 |
C5 |
109.216 |
|
C6 |
C2 |
C7 |
109.216 |
|
C6 |
C2 |
C8 |
109.216 |
|
C7 |
C2 |
C8 |
109.216 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H11 |
109.817 |
|
C1 |
C3 |
H12 |
109.436 |
|
C1 |
C4 |
H13 |
109.817 |
|
C1 |
C4 |
H14 |
109.437 |
|
C1 |
C5 |
H15 |
109.817 |
|
C1 |
C5 |
H17 |
72.190 |
|
C2 |
C6 |
H17 |
109.817 |
|
C2 |
C6 |
H18 |
109.436 |
|
C2 |
C7 |
H19 |
109.817 |
|
C2 |
C7 |
H20 |
109.437 |
|
C2 |
C8 |
H21 |
109.817 |
|
C2 |
C8 |
H22 |
109.436 |
|
C3 |
C1 |
H9 |
109.725 |
|
C3 |
C6 |
H17 |
110.768 |
|
C3 |
C6 |
H18 |
110.714 |
|
C4 |
C1 |
H9 |
109.725 |
|
C4 |
C8 |
H21 |
110.768 |
|
C4 |
C8 |
H22 |
110.714 |
|
C5 |
C1 |
H9 |
109.725 |
|
C5 |
C7 |
H19 |
110.768 |
|
C5 |
C7 |
H20 |
110.714 |
|
C6 |
C2 |
H10 |
109.725 |
|
C6 |
C3 |
H11 |
110.768 |
|
C6 |
C3 |
H12 |
110.714 |
|
C7 |
C2 |
H10 |
109.725 |
|
C7 |
C5 |
H15 |
110.768 |
|
C7 |
C5 |
H16 |
110.714 |
|
C8 |
C2 |
H10 |
109.725 |
|
C8 |
C4 |
H13 |
110.768 |
|
C8 |
C4 |
H14 |
110.714 |
|
H11 |
C3 |
H12 |
106.431 |
|
H13 |
C4 |
H14 |
106.431 |
|
H15 |
C5 |
H16 |
106.431 |
|
H17 |
C6 |
H18 |
106.431 |
|
H19 |
C7 |
H20 |
106.431 |
|
H21 |
C8 |
H22 |
106.431 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.