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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
B2PLYP=FULL/cc-pVDZ
Point group is D3
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
1.2966 |
|
1.2966 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
-1.2966 |
|
-1.2966 |
0.0000 |
0.0000 |
| C3 |
-0.0398 |
1.4476 |
0.7766 |
|
0.7766 |
1.4313 |
0.2204 |
| C4 |
1.2736 |
-0.6894 |
0.7766 |
|
0.7766 |
-0.9065 |
1.1293 |
| C5 |
-1.2338 |
-0.7583 |
0.7766 |
|
0.7766 |
-0.5248 |
-1.3498 |
| C6 |
0.0398 |
1.4476 |
-0.7766 |
|
-0.7766 |
1.4170 |
0.2987 |
| C7 |
-1.2736 |
-0.6894 |
-0.7766 |
|
-0.7766 |
-0.4499 |
-1.3765 |
| C8 |
1.2338 |
-0.7583 |
-0.7766 |
|
-0.7766 |
-0.9672 |
1.0779 |
| H9 |
0.0000 |
0.0000 |
2.3985 |
|
2.3985 |
0.0000 |
0.0000 |
| H10 |
0.0000 |
0.0000 |
-2.3985 |
|
-2.3985 |
0.0000 |
0.0000 |
| H11 |
0.7940 |
2.0222 |
1.2111 |
|
1.2111 |
1.8470 |
1.1437 |
| H12 |
-0.9677 |
1.9334 |
1.1204 |
|
1.1204 |
2.0756 |
-0.6054 |
| H13 |
1.3542 |
-1.6987 |
1.2111 |
|
1.2111 |
-1.9140 |
1.0277 |
| H14 |
2.1582 |
-0.1287 |
1.1204 |
|
1.1204 |
-0.5135 |
2.1002 |
| H15 |
-2.1483 |
-0.3234 |
1.2111 |
|
1.2111 |
0.0670 |
-2.1714 |
| H16 |
-1.1905 |
-1.8047 |
1.1204 |
|
1.1204 |
-1.5620 |
-1.4948 |
| H17 |
-0.7940 |
2.0222 |
-1.2111 |
|
-1.2111 |
2.1318 |
-0.4186 |
| H18 |
0.9677 |
1.9334 |
-1.1204 |
|
-1.1204 |
1.7286 |
1.2986 |
| H19 |
-1.3542 |
-1.6987 |
-1.2111 |
|
-1.2111 |
-1.4284 |
-1.6369 |
| H20 |
-2.1582 |
-0.1287 |
-1.1204 |
|
-1.1204 |
0.2604 |
-2.1463 |
| H21 |
2.1483 |
-0.3234 |
-1.2111 |
|
-1.2111 |
-0.7034 |
2.0555 |
| H22 |
1.1905 |
-1.8047 |
-1.1204 |
|
-1.1204 |
-1.9889 |
0.8477 |
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 |
| 2.5933 |
1.5387 |
1.5387 |
1.5387 |
2.5289 |
2.5289 |
2.5289 |
1.1019 |
3.6952 |
2.1742 |
2.1692 |
2.1742 |
2.1692 |
2.1742 |
2.1692 |
3.3178 |
3.2429 |
3.3178 |
3.2429 |
3.3178 |
3.2429 |
| C2 |
2.5933 |
| 2.5289 |
2.5289 |
2.5289 |
1.5387 |
1.5387 |
1.5387 |
3.6952 |
1.1019 |
3.3178 |
3.2429 |
3.3178 |
3.2429 |
3.3178 |
3.2429 |
2.1742 |
2.1692 |
2.1742 |
2.1692 |
2.1742 |
2.1692 |
| C3 |
1.5387 |
2.5289 |
| 2.5083 |
2.5083 |
1.5552 |
2.9157 |
2.9833 |
2.1744 |
3.4898 |
1.1019 |
1.1023 |
3.4687 |
2.7265 |
2.7877 |
3.4670 |
2.2022 |
2.2021 |
3.9469 |
3.2513 |
3.4460 |
3.9610 |
| C4 |
1.5387 |
2.5289 |
2.5083 |
| 2.5083 |
2.9157 |
2.9833 |
1.5552 |
2.1744 |
3.4898 |
2.7877 |
3.4670 |
1.1019 |
1.1023 |
3.4687 |
2.7265 |
3.9469 |
3.2513 |
3.4460 |
3.9610 |
2.2022 |
2.2021 |
| C5 |
1.5387 |
2.5289 |
2.5083 |
2.5083 |
| 2.9833 |
1.5552 |
2.9157 |
2.1744 |
3.4898 |
3.4687 |
2.7265 |
2.7877 |
3.4670 |
1.1019 |
1.1023 |
3.4460 |
3.9610 |
2.2022 |
2.2021 |
3.9469 |
3.2513 |
| C6 |
2.5289 |
1.5387 |
1.5552 |
2.9157 |
2.9833 |
| 2.5083 |
2.5083 |
3.4898 |
2.1744 |
2.2022 |
2.2021 |
3.9469 |
3.2513 |
3.4460 |
3.9610 |
1.1019 |
1.1023 |
3.4687 |
2.7265 |
2.7877 |
3.4670 |
| C7 |
2.5289 |
1.5387 |
2.9157 |
2.9833 |
1.5552 |
2.5083 |
| 2.5083 |
3.4898 |
2.1744 |
3.9469 |
3.2513 |
3.4460 |
3.9610 |
2.2022 |
2.2021 |
2.7877 |
3.4670 |
1.1019 |
1.1023 |
3.4687 |
2.7265 |
| C8 |
2.5289 |
1.5387 |
2.9833 |
1.5552 |
2.9157 |
2.5083 |
2.5083 |
| 3.4898 |
2.1744 |
3.4460 |
3.9610 |
2.2022 |
2.2021 |
3.9469 |
3.2513 |
3.4687 |
2.7265 |
2.7877 |
3.4670 |
1.1019 |
1.1023 |
| H9 |
1.1019 |
3.6952 |
2.1744 |
2.1744 |
2.1744 |
3.4898 |
3.4898 |
3.4898 |
| 4.7971 |
2.4758 |
2.5116 |
2.4758 |
2.5116 |
2.4758 |
2.5116 |
4.2129 |
4.1300 |
4.2129 |
4.1300 |
4.2129 |
4.1300 |
| H10 |
3.6952 |
1.1019 |
3.4898 |
3.4898 |
3.4898 |
2.1744 |
2.1744 |
2.1744 |
4.7971 |
| 4.2129 |
4.1300 |
4.2129 |
4.1300 |
4.2129 |
4.1300 |
2.4758 |
2.5116 |
2.4758 |
2.5116 |
2.4758 |
2.5116 |
| H11 |
2.1742 |
3.3178 |
1.1019 |
2.7877 |
3.4687 |
2.2022 |
3.9469 |
3.4460 |
2.4758 |
4.2129 |
| 1.7663 |
3.7628 |
2.5486 |
3.7628 |
4.3118 |
2.8963 |
2.3396 |
4.9322 |
4.3333 |
3.6335 |
4.4986 |
| H12 |
2.1692 |
3.2429 |
1.1023 |
3.4670 |
2.7265 |
2.2021 |
3.2513 |
3.9610 |
2.5116 |
4.1300 |
1.7663 |
| 4.3118 |
3.7447 |
2.5486 |
3.7447 |
2.3396 |
2.9609 |
4.3333 |
3.2696 |
4.4986 |
4.8634 |
| H13 |
2.1742 |
3.3178 |
3.4687 |
1.1019 |
2.7877 |
3.9469 |
3.4460 |
2.2022 |
2.4758 |
4.2129 |
3.7628 |
4.3118 |
| 1.7663 |
3.7628 |
2.5486 |
4.9322 |
4.3333 |
3.6335 |
4.4986 |
2.8963 |
2.3396 |
| H14 |
2.1692 |
3.2429 |
2.7265 |
1.1023 |
3.4670 |
3.2513 |
3.9610 |
2.2021 |
2.5116 |
4.1300 |
2.5486 |
3.7447 |
1.7663 |
| 4.3118 |
3.7447 |
4.3333 |
3.2696 |
4.4986 |
4.8634 |
2.3396 |
2.9609 |
| H15 |
2.1742 |
3.3178 |
2.7877 |
3.4687 |
1.1019 |
3.4460 |
2.2022 |
3.9469 |
2.4758 |
4.2129 |
3.7628 |
2.5486 |
3.7628 |
4.3118 |
| 1.7663 |
3.6335 |
4.4986 |
2.8963 |
2.3396 |
4.9322 |
4.3333 |
| H16 |
2.1692 |
3.2429 |
3.4670 |
2.7265 |
1.1023 |
3.9610 |
2.2021 |
3.2513 |
2.5116 |
4.1300 |
4.3118 |
3.7447 |
2.5486 |
3.7447 |
1.7663 |
| 4.4986 |
4.8634 |
2.3396 |
2.9609 |
4.3333 |
3.2696 |
| H17 |
3.3178 |
2.1742 |
2.2022 |
3.9469 |
3.4460 |
1.1019 |
2.7877 |
3.4687 |
4.2129 |
2.4758 |
2.8963 |
2.3396 |
4.9322 |
4.3333 |
3.6335 |
4.4986 |
| 1.7663 |
3.7628 |
2.5486 |
3.7628 |
4.3118 |
| H18 |
3.2429 |
2.1692 |
2.2021 |
3.2513 |
3.9610 |
1.1023 |
3.4670 |
2.7265 |
4.1300 |
2.5116 |
2.3396 |
2.9609 |
4.3333 |
3.2696 |
4.4986 |
4.8634 |
1.7663 |
| 4.3118 |
3.7447 |
2.5486 |
3.7447 |
| H19 |
3.3178 |
2.1742 |
3.9469 |
3.4460 |
2.2022 |
3.4687 |
1.1019 |
2.7877 |
4.2129 |
2.4758 |
4.9322 |
4.3333 |
3.6335 |
4.4986 |
2.8963 |
2.3396 |
3.7628 |
4.3118 |
| 1.7663 |
3.7628 |
2.5486 |
| H20 |
3.2429 |
2.1692 |
3.2513 |
3.9610 |
2.2021 |
2.7265 |
1.1023 |
3.4670 |
4.1300 |
2.5116 |
4.3333 |
3.2696 |
4.4986 |
4.8634 |
2.3396 |
2.9609 |
2.5486 |
3.7447 |
1.7663 |
| 4.3118 |
3.7447 |
| H21 |
3.3178 |
2.1742 |
3.4460 |
2.2022 |
3.9469 |
2.7877 |
3.4687 |
1.1019 |
4.2129 |
2.4758 |
3.6335 |
4.4986 |
2.8963 |
2.3396 |
4.9322 |
4.3333 |
3.7628 |
2.5486 |
3.7628 |
4.3118 |
| 1.7663 |
| H22 |
3.2429 |
2.1692 |
3.9610 |
2.2021 |
3.2513 |
3.4670 |
2.7265 |
1.1023 |
4.1300 |
2.5116 |
4.4986 |
4.8634 |
2.3396 |
2.9609 |
4.3333 |
3.2696 |
4.3118 |
3.7447 |
2.5486 |
3.7447 |
1.7663 |
|
Maximum atom distance is 4.9322Å
between atoms H15 and H21.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C6 |
109.646 |
|
C1 |
C4 |
C8 |
109.646 |
|
C1 |
C5 |
C7 |
109.646 |
|
C2 |
C6 |
C3 |
109.646 |
|
C2 |
C7 |
C5 |
109.646 |
|
C2 |
C8 |
C4 |
109.646 |
|
C3 |
C1 |
C4 |
109.188 |
|
C3 |
C1 |
C5 |
109.188 |
|
C4 |
C1 |
C5 |
109.188 |
|
C6 |
C2 |
C7 |
109.188 |
|
C6 |
C2 |
C8 |
109.188 |
|
C7 |
C2 |
C8 |
109.188 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H11 |
109.739 |
|
C1 |
C3 |
H12 |
109.325 |
|
C1 |
C4 |
H13 |
109.739 |
|
C1 |
C4 |
H14 |
109.325 |
|
C1 |
C5 |
H15 |
109.739 |
|
C1 |
C5 |
H17 |
72.242 |
|
C2 |
C6 |
H17 |
109.739 |
|
C2 |
C6 |
H18 |
109.325 |
|
C2 |
C7 |
H19 |
109.739 |
|
C2 |
C7 |
H20 |
109.325 |
|
C2 |
C8 |
H21 |
109.739 |
|
C2 |
C8 |
H22 |
109.325 |
|
C3 |
C1 |
H9 |
109.753 |
|
C3 |
C6 |
H17 |
110.798 |
|
C3 |
C6 |
H18 |
110.765 |
|
C4 |
C1 |
H9 |
109.753 |
|
C4 |
C8 |
H21 |
110.798 |
|
C4 |
C8 |
H22 |
110.765 |
|
C5 |
C1 |
H9 |
109.753 |
|
C5 |
C7 |
H19 |
110.798 |
|
C5 |
C7 |
H20 |
110.765 |
|
C6 |
C2 |
H10 |
109.753 |
|
C6 |
C3 |
H11 |
110.798 |
|
C6 |
C3 |
H12 |
110.765 |
|
C7 |
C2 |
H10 |
109.753 |
|
C7 |
C5 |
H15 |
110.798 |
|
C7 |
C5 |
H16 |
110.765 |
|
C8 |
C2 |
H10 |
109.753 |
|
C8 |
C4 |
H13 |
110.798 |
|
C8 |
C4 |
H14 |
110.765 |
|
H11 |
C3 |
H12 |
106.513 |
|
H13 |
C4 |
H14 |
106.513 |
|
H15 |
C5 |
H16 |
106.513 |
|
H17 |
C6 |
H18 |
106.513 |
|
H19 |
C7 |
H20 |
106.513 |
|
H21 |
C8 |
H22 |
106.513 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.