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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
HF/6-31G
Point group is D3
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
1.2960 |
|
1.2960 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
-1.2960 |
|
-1.2960 |
0.0000 |
0.0000 |
| C3 |
0.0001 |
1.4494 |
0.7770 |
|
0.7770 |
-0.4920 |
1.3633 |
| C4 |
1.2551 |
-0.7248 |
0.7770 |
|
0.7770 |
1.4266 |
-0.2556 |
| C5 |
-1.2552 |
-0.7246 |
0.7770 |
|
0.7770 |
-0.9347 |
-1.1077 |
| C6 |
-0.0001 |
1.4494 |
-0.7770 |
|
-0.7770 |
-0.4922 |
1.3632 |
| C7 |
-1.2551 |
-0.7248 |
-0.7770 |
|
-0.7770 |
-0.9345 |
-1.1079 |
| C8 |
1.2552 |
-0.7246 |
-0.7770 |
|
-0.7770 |
1.4267 |
-0.2553 |
| H9 |
0.0000 |
0.0000 |
2.3814 |
|
2.3814 |
0.0000 |
0.0000 |
| H10 |
0.0000 |
0.0000 |
-2.3814 |
|
-2.3814 |
0.0000 |
0.0000 |
| H11 |
0.8704 |
1.9731 |
1.1598 |
|
1.1598 |
0.1488 |
2.1514 |
| H12 |
-0.8699 |
1.9733 |
1.1600 |
|
1.1600 |
-1.4883 |
1.5608 |
| H13 |
1.2736 |
-1.7403 |
1.1598 |
|
1.1598 |
1.7888 |
-1.2045 |
| H14 |
2.1439 |
-0.2333 |
1.1600 |
|
1.1600 |
2.0958 |
0.5085 |
| H15 |
-2.1440 |
-0.2328 |
1.1598 |
|
1.1598 |
-1.9376 |
-0.9469 |
| H16 |
-1.2740 |
-1.7400 |
1.1600 |
|
1.1600 |
-0.6075 |
-2.0692 |
| H17 |
-0.8704 |
1.9731 |
-1.1598 |
|
-1.1598 |
-1.4886 |
1.5604 |
| H18 |
0.8699 |
1.9733 |
-1.1600 |
|
-1.1600 |
0.1482 |
2.1515 |
| H19 |
-1.2736 |
-1.7403 |
-1.1598 |
|
-1.1598 |
-0.6070 |
-2.0694 |
| H20 |
-2.1439 |
-0.2333 |
-1.1600 |
|
-1.1600 |
-1.9374 |
-0.9474 |
| H21 |
2.1440 |
-0.2328 |
-1.1598 |
|
-1.1598 |
2.0957 |
0.5090 |
| H22 |
1.2740 |
-1.7400 |
-1.1600 |
|
-1.1600 |
1.7891 |
-1.2041 |
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 |
| 2.5921 |
1.5395 |
1.5395 |
1.5395 |
2.5294 |
2.5294 |
2.5294 |
1.0854 |
3.6774 |
2.1609 |
2.1609 |
2.1609 |
2.1609 |
2.1609 |
2.1609 |
3.2683 |
3.2685 |
3.2683 |
3.2685 |
3.2683 |
3.2685 |
| C2 |
2.5921 |
| 2.5294 |
2.5294 |
2.5294 |
1.5395 |
1.5395 |
1.5395 |
3.6774 |
1.0854 |
3.2683 |
3.2685 |
3.2683 |
3.2685 |
3.2683 |
3.2685 |
2.1609 |
2.1609 |
2.1609 |
2.1609 |
2.1609 |
2.1609 |
| C3 |
1.5395 |
2.5294 |
| 2.5104 |
2.5104 |
1.5539 |
2.9525 |
2.9523 |
2.1621 |
3.4750 |
1.0855 |
1.0855 |
3.4558 |
2.7521 |
2.7520 |
3.4558 |
2.1870 |
2.1870 |
3.9430 |
3.3437 |
3.3432 |
3.9430 |
| C4 |
1.5395 |
2.5294 |
2.5104 |
| 2.5104 |
2.9525 |
2.9523 |
1.5539 |
2.1621 |
3.4750 |
2.7520 |
3.4558 |
1.0855 |
1.0855 |
3.4558 |
2.7521 |
3.9430 |
3.3437 |
3.3432 |
3.9430 |
2.1870 |
2.1870 |
| C5 |
1.5395 |
2.5294 |
2.5104 |
2.5104 |
| 2.9523 |
1.5539 |
2.9525 |
2.1621 |
3.4750 |
3.4558 |
2.7521 |
2.7520 |
3.4558 |
1.0855 |
1.0855 |
3.3432 |
3.9430 |
2.1870 |
2.1870 |
3.9430 |
3.3437 |
| C6 |
2.5294 |
1.5395 |
1.5539 |
2.9525 |
2.9523 |
| 2.5104 |
2.5104 |
3.4750 |
2.1621 |
2.1870 |
2.1870 |
3.9430 |
3.3437 |
3.3432 |
3.9430 |
1.0855 |
1.0855 |
3.4558 |
2.7521 |
2.7520 |
3.4558 |
| C7 |
2.5294 |
1.5395 |
2.9525 |
2.9523 |
1.5539 |
2.5104 |
| 2.5104 |
3.4750 |
2.1621 |
3.9430 |
3.3437 |
3.3432 |
3.9430 |
2.1870 |
2.1870 |
2.7520 |
3.4558 |
1.0855 |
1.0855 |
3.4558 |
2.7521 |
| C8 |
2.5294 |
1.5395 |
2.9523 |
1.5539 |
2.9525 |
2.5104 |
2.5104 |
| 3.4750 |
2.1621 |
3.3432 |
3.9430 |
2.1870 |
2.1870 |
3.9430 |
3.3437 |
3.4558 |
2.7521 |
2.7520 |
3.4558 |
1.0855 |
1.0855 |
| H9 |
1.0854 |
3.6774 |
2.1621 |
2.1621 |
2.1621 |
3.4750 |
3.4750 |
3.4750 |
| 4.7628 |
2.4785 |
2.4784 |
2.4785 |
2.4784 |
2.4785 |
2.4784 |
4.1462 |
4.1464 |
4.1462 |
4.1464 |
4.1462 |
4.1464 |
| H10 |
3.6774 |
1.0854 |
3.4750 |
3.4750 |
3.4750 |
2.1621 |
2.1621 |
2.1621 |
4.7628 |
| 4.1462 |
4.1464 |
4.1462 |
4.1464 |
4.1462 |
4.1464 |
2.4785 |
2.4784 |
2.4785 |
2.4784 |
2.4785 |
2.4784 |
| H11 |
2.1609 |
3.2683 |
1.0855 |
2.7520 |
3.4558 |
2.1870 |
3.9430 |
3.3432 |
2.4785 |
4.1462 |
| 1.7403 |
3.7353 |
2.5476 |
3.7353 |
4.2879 |
2.9001 |
2.3198 |
4.8751 |
4.3973 |
3.4451 |
4.3968 |
| H12 |
2.1609 |
3.2685 |
1.0855 |
3.4558 |
2.7521 |
2.1870 |
3.3437 |
3.9430 |
2.4784 |
4.1464 |
1.7403 |
| 4.2879 |
3.7353 |
2.5476 |
3.7353 |
2.3198 |
2.9000 |
4.3973 |
3.4460 |
4.3968 |
4.8753 |
| H13 |
2.1609 |
3.2683 |
3.4558 |
1.0855 |
2.7520 |
3.9430 |
3.3432 |
2.1870 |
2.4785 |
4.1462 |
3.7353 |
4.2879 |
| 1.7403 |
3.7353 |
2.5476 |
4.8751 |
4.3973 |
3.4451 |
4.3968 |
2.9001 |
2.3198 |
| H14 |
2.1609 |
3.2685 |
2.7521 |
1.0855 |
3.4558 |
3.3437 |
3.9430 |
2.1870 |
2.4784 |
4.1464 |
2.5476 |
3.7353 |
1.7403 |
| 4.2879 |
3.7353 |
4.3973 |
3.4460 |
4.3968 |
4.8753 |
2.3198 |
2.9000 |
| H15 |
2.1609 |
3.2683 |
2.7520 |
3.4558 |
1.0855 |
3.3432 |
2.1870 |
3.9430 |
2.4785 |
4.1462 |
3.7353 |
2.5476 |
3.7353 |
4.2879 |
| 1.7403 |
3.4451 |
4.3968 |
2.9001 |
2.3198 |
4.8751 |
4.3973 |
| H16 |
2.1609 |
3.2685 |
3.4558 |
2.7521 |
1.0855 |
3.9430 |
2.1870 |
3.3437 |
2.4784 |
4.1464 |
4.2879 |
3.7353 |
2.5476 |
3.7353 |
1.7403 |
| 4.3968 |
4.8753 |
2.3198 |
2.9000 |
4.3973 |
3.4460 |
| H17 |
3.2683 |
2.1609 |
2.1870 |
3.9430 |
3.3432 |
1.0855 |
2.7520 |
3.4558 |
4.1462 |
2.4785 |
2.9001 |
2.3198 |
4.8751 |
4.3973 |
3.4451 |
4.3968 |
| 1.7403 |
3.7353 |
2.5476 |
3.7353 |
4.2879 |
| H18 |
3.2685 |
2.1609 |
2.1870 |
3.3437 |
3.9430 |
1.0855 |
3.4558 |
2.7521 |
4.1464 |
2.4784 |
2.3198 |
2.9000 |
4.3973 |
3.4460 |
4.3968 |
4.8753 |
1.7403 |
| 4.2879 |
3.7353 |
2.5476 |
3.7353 |
| H19 |
3.2683 |
2.1609 |
3.9430 |
3.3432 |
2.1870 |
3.4558 |
1.0855 |
2.7520 |
4.1462 |
2.4785 |
4.8751 |
4.3973 |
3.4451 |
4.3968 |
2.9001 |
2.3198 |
3.7353 |
4.2879 |
| 1.7403 |
3.7353 |
2.5476 |
| H20 |
3.2685 |
2.1609 |
3.3437 |
3.9430 |
2.1870 |
2.7521 |
1.0855 |
3.4558 |
4.1464 |
2.4784 |
4.3973 |
3.4460 |
4.3968 |
4.8753 |
2.3198 |
2.9000 |
2.5476 |
3.7353 |
1.7403 |
| 4.2879 |
3.7353 |
| H21 |
3.2683 |
2.1609 |
3.3432 |
2.1870 |
3.9430 |
2.7520 |
3.4558 |
1.0855 |
4.1462 |
2.4785 |
3.4451 |
4.3968 |
2.9001 |
2.3198 |
4.8751 |
4.3973 |
3.7353 |
2.5476 |
3.7353 |
4.2879 |
| 1.7403 |
| H22 |
3.2685 |
2.1609 |
3.9430 |
2.1870 |
3.3437 |
3.4558 |
2.7521 |
1.0855 |
4.1464 |
2.4784 |
4.3968 |
4.8753 |
2.3198 |
2.9000 |
4.3973 |
3.4460 |
4.2879 |
3.7353 |
2.5476 |
3.7353 |
1.7403 |
|
Maximum atom distance is 4.8753Å
between atoms H12 and H22.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C6 |
109.704 |
|
C1 |
C4 |
C8 |
109.704 |
|
C1 |
C5 |
C7 |
109.704 |
|
C2 |
C6 |
C3 |
109.704 |
|
C2 |
C7 |
C5 |
109.704 |
|
C2 |
C8 |
C4 |
109.704 |
|
C3 |
C1 |
C4 |
109.237 |
|
C3 |
C1 |
C5 |
109.237 |
|
C4 |
C1 |
C5 |
109.237 |
|
C6 |
C2 |
C7 |
109.237 |
|
C6 |
C2 |
C8 |
109.237 |
|
C7 |
C2 |
C8 |
109.237 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H11 |
109.598 |
|
C1 |
C3 |
H12 |
109.598 |
|
C1 |
C4 |
H13 |
109.598 |
|
C1 |
C4 |
H14 |
109.598 |
|
C1 |
C5 |
H15 |
109.598 |
|
C1 |
C5 |
H17 |
73.840 |
|
C2 |
C6 |
H17 |
109.598 |
|
C2 |
C6 |
H18 |
109.598 |
|
C2 |
C7 |
H19 |
109.598 |
|
C2 |
C7 |
H20 |
109.598 |
|
C2 |
C8 |
H21 |
109.598 |
|
C2 |
C8 |
H22 |
109.598 |
|
C3 |
C1 |
H9 |
109.704 |
|
C3 |
C6 |
H17 |
110.658 |
|
C3 |
C6 |
H18 |
110.657 |
|
C4 |
C1 |
H9 |
109.704 |
|
C4 |
C8 |
H21 |
110.658 |
|
C4 |
C8 |
H22 |
110.657 |
|
C5 |
C1 |
H9 |
109.704 |
|
C5 |
C7 |
H19 |
110.658 |
|
C5 |
C7 |
H20 |
110.657 |
|
C6 |
C2 |
H10 |
109.704 |
|
C6 |
C3 |
H11 |
110.658 |
|
C6 |
C3 |
H12 |
110.657 |
|
C7 |
C2 |
H10 |
109.704 |
|
C7 |
C5 |
H15 |
110.658 |
|
C7 |
C5 |
H16 |
110.657 |
|
C8 |
C2 |
H10 |
109.704 |
|
C8 |
C4 |
H13 |
110.658 |
|
C8 |
C4 |
H14 |
110.657 |
|
H11 |
C3 |
H12 |
106.573 |
|
H13 |
C4 |
H14 |
106.573 |
|
H15 |
C5 |
H16 |
106.573 |
|
H17 |
C6 |
H18 |
106.573 |
|
H19 |
C7 |
H20 |
106.573 |
|
H21 |
C8 |
H22 |
106.573 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.