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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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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
PM3
Point group is D3
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
1.2817 |
|
1.2817 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
-1.2817 |
|
-1.2817 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
1.4405 |
0.7647 |
|
0.7647 |
-0.2759 |
1.4139 |
| C4 |
1.2475 |
-0.7203 |
0.7647 |
|
0.7647 |
1.3624 |
-0.4680 |
| C5 |
-1.2475 |
-0.7203 |
0.7647 |
|
0.7647 |
-1.0865 |
-0.9458 |
| C6 |
-0.0000 |
1.4405 |
-0.7647 |
|
-0.7647 |
-0.2759 |
1.4139 |
| C7 |
-1.2475 |
-0.7203 |
-0.7647 |
|
-0.7647 |
-1.0865 |
-0.9459 |
| C8 |
1.2475 |
-0.7203 |
-0.7647 |
|
-0.7647 |
1.3624 |
-0.4680 |
| H9 |
0.0000 |
0.0000 |
2.3961 |
|
2.3961 |
0.0000 |
0.0000 |
| H10 |
0.0000 |
0.0000 |
-2.3961 |
|
-2.3961 |
0.0000 |
0.0000 |
| H11 |
0.8823 |
1.9814 |
1.1570 |
|
1.1570 |
0.4865 |
2.1137 |
| H12 |
-0.8822 |
1.9815 |
1.1570 |
|
1.1570 |
-1.2453 |
1.7758 |
| H13 |
1.2748 |
-1.7547 |
1.1570 |
|
1.1570 |
1.5872 |
-1.4781 |
| H14 |
2.1571 |
-0.2268 |
1.1570 |
|
1.1570 |
2.1606 |
0.1905 |
| H15 |
-2.1571 |
-0.2266 |
1.1570 |
|
1.1570 |
-2.0737 |
-0.6355 |
| H16 |
-1.2749 |
-1.7547 |
1.1570 |
|
1.1570 |
-0.9153 |
-1.9664 |
| H17 |
-0.8823 |
1.9814 |
-1.1570 |
|
-1.1570 |
-1.2454 |
1.7757 |
| H18 |
0.8822 |
1.9815 |
-1.1570 |
|
-1.1570 |
0.4864 |
2.1137 |
| H19 |
-1.2748 |
-1.7547 |
-1.1570 |
|
-1.1570 |
-0.9151 |
-1.9664 |
| H20 |
-2.1571 |
-0.2268 |
-1.1570 |
|
-1.1570 |
-2.0737 |
-0.6357 |
| H21 |
2.1571 |
-0.2266 |
-1.1570 |
|
-1.1570 |
2.1605 |
0.1907 |
| H22 |
1.2749 |
-1.7547 |
-1.1570 |
|
-1.1570 |
1.5874 |
-1.4781 |
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 |
| 2.5633 |
1.5305 |
1.5305 |
1.5305 |
2.5025 |
2.5025 |
2.5025 |
1.1145 |
3.6778 |
2.1725 |
2.1725 |
2.1725 |
2.1725 |
2.1725 |
2.1725 |
3.2636 |
3.2637 |
3.2636 |
3.2637 |
3.2636 |
3.2637 |
| C2 |
2.5633 |
| 2.5025 |
2.5025 |
2.5025 |
1.5305 |
1.5305 |
1.5305 |
3.6778 |
1.1145 |
3.2636 |
3.2637 |
3.2636 |
3.2637 |
3.2636 |
3.2637 |
2.1725 |
2.1725 |
2.1725 |
2.1725 |
2.1725 |
2.1725 |
| C3 |
1.5305 |
2.5025 |
| 2.4951 |
2.4951 |
1.5294 |
2.9265 |
2.9265 |
2.1764 |
3.4736 |
1.1067 |
1.1067 |
3.4625 |
2.7544 |
2.7543 |
3.4625 |
2.1826 |
2.1826 |
3.9406 |
3.3356 |
3.3355 |
3.9406 |
| C4 |
1.5305 |
2.5025 |
2.4951 |
| 2.4951 |
2.9265 |
2.9265 |
1.5294 |
2.1764 |
3.4736 |
2.7543 |
3.4625 |
1.1067 |
1.1067 |
3.4625 |
2.7544 |
3.9406 |
3.3356 |
3.3355 |
3.9406 |
2.1826 |
2.1826 |
| C5 |
1.5305 |
2.5025 |
2.4951 |
2.4951 |
| 2.9265 |
1.5294 |
2.9265 |
2.1764 |
3.4736 |
3.4625 |
2.7544 |
2.7543 |
3.4625 |
1.1067 |
1.1067 |
3.3355 |
3.9406 |
2.1826 |
2.1826 |
3.9406 |
3.3356 |
| C6 |
2.5025 |
1.5305 |
1.5294 |
2.9265 |
2.9265 |
| 2.4951 |
2.4951 |
3.4736 |
2.1764 |
2.1826 |
2.1826 |
3.9406 |
3.3356 |
3.3355 |
3.9406 |
1.1067 |
1.1067 |
3.4625 |
2.7544 |
2.7543 |
3.4625 |
| C7 |
2.5025 |
1.5305 |
2.9265 |
2.9265 |
1.5294 |
2.4951 |
| 2.4951 |
3.4736 |
2.1764 |
3.9406 |
3.3356 |
3.3355 |
3.9406 |
2.1826 |
2.1826 |
2.7543 |
3.4625 |
1.1067 |
1.1067 |
3.4625 |
2.7544 |
| C8 |
2.5025 |
1.5305 |
2.9265 |
1.5294 |
2.9265 |
2.4951 |
2.4951 |
| 3.4736 |
2.1764 |
3.3355 |
3.9406 |
2.1826 |
2.1826 |
3.9406 |
3.3356 |
3.4625 |
2.7544 |
2.7543 |
3.4625 |
1.1067 |
1.1067 |
| H9 |
1.1145 |
3.6778 |
2.1764 |
2.1764 |
2.1764 |
3.4736 |
3.4736 |
3.4736 |
| 4.7922 |
2.4979 |
2.4979 |
2.4979 |
2.4979 |
2.4979 |
2.4979 |
4.1628 |
4.1629 |
4.1628 |
4.1629 |
4.1628 |
4.1629 |
| H10 |
3.6778 |
1.1145 |
3.4736 |
3.4736 |
3.4736 |
2.1764 |
2.1764 |
2.1764 |
4.7922 |
| 4.1628 |
4.1629 |
4.1628 |
4.1629 |
4.1628 |
4.1629 |
2.4979 |
2.4979 |
2.4979 |
2.4979 |
2.4979 |
2.4979 |
| H11 |
2.1725 |
3.2636 |
1.1067 |
2.7543 |
3.4625 |
2.1826 |
3.9406 |
3.3355 |
2.4979 |
4.1628 |
| 1.7644 |
3.7567 |
2.5497 |
3.7567 |
4.3141 |
2.9100 |
2.3141 |
4.8955 |
4.4123 |
3.4431 |
4.4122 |
| H12 |
2.1725 |
3.2637 |
1.1067 |
3.4625 |
2.7544 |
2.1826 |
3.3356 |
3.9406 |
2.4979 |
4.1629 |
1.7644 |
| 4.3141 |
3.7568 |
2.5497 |
3.7567 |
2.3141 |
2.9099 |
4.4123 |
3.4434 |
4.4122 |
4.8956 |
| H13 |
2.1725 |
3.2636 |
3.4625 |
1.1067 |
2.7543 |
3.9406 |
3.3355 |
2.1826 |
2.4979 |
4.1628 |
3.7567 |
4.3141 |
| 1.7644 |
3.7567 |
2.5497 |
4.8955 |
4.4123 |
3.4431 |
4.4122 |
2.9100 |
2.3141 |
| H14 |
2.1725 |
3.2637 |
2.7544 |
1.1067 |
3.4625 |
3.3356 |
3.9406 |
2.1826 |
2.4979 |
4.1629 |
2.5497 |
3.7568 |
1.7644 |
| 4.3141 |
3.7567 |
4.4123 |
3.4434 |
4.4122 |
4.8956 |
2.3141 |
2.9099 |
| H15 |
2.1725 |
3.2636 |
2.7543 |
3.4625 |
1.1067 |
3.3355 |
2.1826 |
3.9406 |
2.4979 |
4.1628 |
3.7567 |
2.5497 |
3.7567 |
4.3141 |
| 1.7644 |
3.4431 |
4.4122 |
2.9100 |
2.3141 |
4.8955 |
4.4123 |
| H16 |
2.1725 |
3.2637 |
3.4625 |
2.7544 |
1.1067 |
3.9406 |
2.1826 |
3.3356 |
2.4979 |
4.1629 |
4.3141 |
3.7567 |
2.5497 |
3.7567 |
1.7644 |
| 4.4122 |
4.8956 |
2.3141 |
2.9099 |
4.4123 |
3.4434 |
| H17 |
3.2636 |
2.1725 |
2.1826 |
3.9406 |
3.3355 |
1.1067 |
2.7543 |
3.4625 |
4.1628 |
2.4979 |
2.9100 |
2.3141 |
4.8955 |
4.4123 |
3.4431 |
4.4122 |
| 1.7644 |
3.7567 |
2.5497 |
3.7567 |
4.3141 |
| H18 |
3.2637 |
2.1725 |
2.1826 |
3.3356 |
3.9406 |
1.1067 |
3.4625 |
2.7544 |
4.1629 |
2.4979 |
2.3141 |
2.9099 |
4.4123 |
3.4434 |
4.4122 |
4.8956 |
1.7644 |
| 4.3141 |
3.7568 |
2.5497 |
3.7567 |
| H19 |
3.2636 |
2.1725 |
3.9406 |
3.3355 |
2.1826 |
3.4625 |
1.1067 |
2.7543 |
4.1628 |
2.4979 |
4.8955 |
4.4123 |
3.4431 |
4.4122 |
2.9100 |
2.3141 |
3.7567 |
4.3141 |
| 1.7644 |
3.7567 |
2.5497 |
| H20 |
3.2637 |
2.1725 |
3.3356 |
3.9406 |
2.1826 |
2.7544 |
1.1067 |
3.4625 |
4.1629 |
2.4979 |
4.4123 |
3.4434 |
4.4122 |
4.8956 |
2.3141 |
2.9099 |
2.5497 |
3.7568 |
1.7644 |
| 4.3141 |
3.7567 |
| H21 |
3.2636 |
2.1725 |
3.3355 |
2.1826 |
3.9406 |
2.7543 |
3.4625 |
1.1067 |
4.1628 |
2.4979 |
3.4431 |
4.4122 |
2.9100 |
2.3141 |
4.8955 |
4.4123 |
3.7567 |
2.5497 |
3.7567 |
4.3141 |
| 1.7644 |
| H22 |
3.2637 |
2.1725 |
3.9406 |
2.1826 |
3.3356 |
3.4625 |
2.7544 |
1.1067 |
4.1629 |
2.4979 |
4.4122 |
4.8956 |
2.3141 |
2.9099 |
4.4123 |
3.4434 |
4.3141 |
3.7567 |
2.5497 |
3.7567 |
1.7644 |
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Maximum atom distance is 4.8956Å
between atoms H12 and H22.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.