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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' 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
G4
This model chemistry uses a geometry from
B3LYP/6-31G(2df,p)
Point group is D3
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
1.2975 |
|
1.2975 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
-1.2975 |
|
-1.2975 |
0.0000 |
0.0000 |
| C3 |
-0.0231 |
1.4504 |
0.7785 |
|
0.7785 |
1.4209 |
0.2918 |
| C4 |
1.2676 |
-0.7052 |
0.7785 |
|
0.7785 |
-0.9631 |
1.0847 |
| C5 |
-1.2445 |
-0.7452 |
0.7785 |
|
0.7785 |
-0.4578 |
-1.3764 |
| C6 |
0.0231 |
1.4504 |
-0.7785 |
|
-0.7785 |
1.4109 |
0.3368 |
| C7 |
-1.2676 |
-0.7052 |
-0.7785 |
|
-0.7785 |
-0.4138 |
-1.3903 |
| C8 |
1.2445 |
-0.7452 |
-0.7785 |
|
-0.7785 |
-0.9971 |
1.0535 |
| H9 |
0.0000 |
0.0000 |
2.3930 |
|
2.3930 |
0.0000 |
0.0000 |
| H10 |
0.0000 |
0.0000 |
-2.3930 |
|
-2.3930 |
0.0000 |
0.0000 |
| H11 |
0.8264 |
2.0052 |
1.1917 |
|
1.1917 |
1.7784 |
1.2413 |
| H12 |
-0.9270 |
1.9540 |
1.1390 |
|
1.1390 |
2.1085 |
-0.4815 |
| H13 |
1.3233 |
-1.7183 |
1.1917 |
|
1.1917 |
-1.9642 |
0.9195 |
| H14 |
2.1557 |
-0.1742 |
1.1390 |
|
1.1390 |
-0.6372 |
2.0667 |
| H15 |
-2.1497 |
-0.2869 |
1.1917 |
|
1.1917 |
0.1858 |
-2.1608 |
| H16 |
-1.2287 |
-1.7798 |
1.1390 |
|
1.1390 |
-1.4712 |
-1.5852 |
| H17 |
-0.8264 |
2.0052 |
-1.1917 |
|
-1.1917 |
2.1366 |
-0.3723 |
| H18 |
0.9270 |
1.9540 |
-1.1390 |
|
-1.1390 |
1.7067 |
1.3284 |
| H19 |
-1.3233 |
-1.7183 |
-1.1917 |
|
-1.1917 |
-1.3907 |
-1.6642 |
| H20 |
-2.1557 |
-0.1742 |
-1.1390 |
|
-1.1390 |
0.2971 |
-2.1422 |
| H21 |
2.1497 |
-0.2869 |
-1.1917 |
|
-1.1917 |
-0.7459 |
2.0365 |
| H22 |
1.2287 |
-1.7798 |
-1.1390 |
|
-1.1390 |
-2.0038 |
0.8138 |
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 |
| 2.5949 |
1.5406 |
1.5406 |
1.5406 |
2.5326 |
2.5326 |
2.5326 |
1.0955 |
3.6905 |
2.1714 |
2.1685 |
2.1714 |
2.1685 |
2.1714 |
2.1685 |
3.3015 |
3.2579 |
3.3015 |
3.2579 |
3.3015 |
3.2579 |
| C2 |
2.5949 |
| 2.5326 |
2.5326 |
2.5326 |
1.5406 |
1.5406 |
1.5406 |
3.6905 |
1.0955 |
3.3015 |
3.2579 |
3.3015 |
3.2579 |
3.3015 |
3.2579 |
2.1714 |
2.1685 |
2.1714 |
2.1685 |
2.1714 |
2.1685 |
| C3 |
1.5406 |
2.5326 |
| 2.5124 |
2.5124 |
1.5578 |
2.9360 |
2.9752 |
2.1704 |
3.4875 |
1.0955 |
1.0957 |
3.4675 |
2.7416 |
2.7769 |
3.4666 |
2.1989 |
2.1985 |
3.9513 |
3.2961 |
3.4090 |
3.9595 |
| C4 |
1.5406 |
2.5326 |
2.5124 |
| 2.5124 |
2.9360 |
2.9752 |
1.5578 |
2.1704 |
3.4875 |
2.7769 |
3.4666 |
1.0955 |
1.0957 |
3.4675 |
2.7416 |
3.9513 |
3.2961 |
3.4090 |
3.9595 |
2.1989 |
2.1985 |
| C5 |
1.5406 |
2.5326 |
2.5124 |
2.5124 |
| 2.9752 |
1.5578 |
2.9360 |
2.1704 |
3.4875 |
3.4675 |
2.7416 |
2.7769 |
3.4666 |
1.0955 |
1.0957 |
3.4090 |
3.9595 |
2.1989 |
2.1985 |
3.9513 |
3.2961 |
| C6 |
2.5326 |
1.5406 |
1.5578 |
2.9360 |
2.9752 |
| 2.5124 |
2.5124 |
3.4875 |
2.1704 |
2.1989 |
2.1985 |
3.9513 |
3.2961 |
3.4090 |
3.9595 |
1.0955 |
1.0957 |
3.4675 |
2.7416 |
2.7769 |
3.4666 |
| C7 |
2.5326 |
1.5406 |
2.9360 |
2.9752 |
1.5578 |
2.5124 |
| 2.5124 |
3.4875 |
2.1704 |
3.9513 |
3.2961 |
3.4090 |
3.9595 |
2.1989 |
2.1985 |
2.7769 |
3.4666 |
1.0955 |
1.0957 |
3.4675 |
2.7416 |
| C8 |
2.5326 |
1.5406 |
2.9752 |
1.5578 |
2.9360 |
2.5124 |
2.5124 |
| 3.4875 |
2.1704 |
3.4090 |
3.9595 |
2.1989 |
2.1985 |
3.9513 |
3.2961 |
3.4675 |
2.7416 |
2.7769 |
3.4666 |
1.0955 |
1.0957 |
| H9 |
1.0955 |
3.6905 |
2.1704 |
2.1704 |
2.1704 |
3.4875 |
3.4875 |
3.4875 |
| 4.7860 |
2.4793 |
2.5000 |
2.4793 |
2.5000 |
2.4793 |
2.5000 |
4.1897 |
4.1416 |
4.1897 |
4.1416 |
4.1897 |
4.1416 |
| H10 |
3.6905 |
1.0955 |
3.4875 |
3.4875 |
3.4875 |
2.1704 |
2.1704 |
2.1704 |
4.7860 |
| 4.1897 |
4.1416 |
4.1897 |
4.1416 |
4.1897 |
4.1416 |
2.4793 |
2.5000 |
2.4793 |
2.5000 |
2.4793 |
2.5000 |
| H11 |
2.1714 |
3.3015 |
1.0955 |
2.7769 |
3.4675 |
2.1989 |
3.9513 |
3.4090 |
2.4793 |
4.1897 |
| 1.7550 |
3.7565 |
2.5533 |
3.7565 |
4.3072 |
2.9005 |
2.3335 |
4.9159 |
4.3675 |
3.5616 |
4.4632 |
| H12 |
2.1685 |
3.2579 |
1.0957 |
3.4666 |
2.7416 |
2.1985 |
3.2961 |
3.9595 |
2.5000 |
4.1416 |
1.7550 |
| 4.3072 |
3.7460 |
2.5533 |
3.7460 |
2.3335 |
2.9371 |
4.3675 |
3.3509 |
4.4632 |
4.8762 |
| H13 |
2.1714 |
3.3015 |
3.4675 |
1.0955 |
2.7769 |
3.9513 |
3.4090 |
2.1989 |
2.4793 |
4.1897 |
3.7565 |
4.3072 |
| 1.7550 |
3.7565 |
2.5533 |
4.9159 |
4.3675 |
3.5616 |
4.4632 |
2.9005 |
2.3335 |
| H14 |
2.1685 |
3.2579 |
2.7416 |
1.0957 |
3.4666 |
3.2961 |
3.9595 |
2.1985 |
2.5000 |
4.1416 |
2.5533 |
3.7460 |
1.7550 |
| 4.3072 |
3.7460 |
4.3675 |
3.3509 |
4.4632 |
4.8762 |
2.3335 |
2.9371 |
| H15 |
2.1714 |
3.3015 |
2.7769 |
3.4675 |
1.0955 |
3.4090 |
2.1989 |
3.9513 |
2.4793 |
4.1897 |
3.7565 |
2.5533 |
3.7565 |
4.3072 |
| 1.7550 |
3.5616 |
4.4632 |
2.9005 |
2.3335 |
4.9159 |
4.3675 |
| H16 |
2.1685 |
3.2579 |
3.4666 |
2.7416 |
1.0957 |
3.9595 |
2.1985 |
3.2961 |
2.5000 |
4.1416 |
4.3072 |
3.7460 |
2.5533 |
3.7460 |
1.7550 |
| 4.4632 |
4.8762 |
2.3335 |
2.9371 |
4.3675 |
3.3509 |
| H17 |
3.3015 |
2.1714 |
2.1989 |
3.9513 |
3.4090 |
1.0955 |
2.7769 |
3.4675 |
4.1897 |
2.4793 |
2.9005 |
2.3335 |
4.9159 |
4.3675 |
3.5616 |
4.4632 |
| 1.7550 |
3.7565 |
2.5533 |
3.7565 |
4.3072 |
| H18 |
3.2579 |
2.1685 |
2.1985 |
3.2961 |
3.9595 |
1.0957 |
3.4666 |
2.7416 |
4.1416 |
2.5000 |
2.3335 |
2.9371 |
4.3675 |
3.3509 |
4.4632 |
4.8762 |
1.7550 |
| 4.3072 |
3.7460 |
2.5533 |
3.7460 |
| H19 |
3.3015 |
2.1714 |
3.9513 |
3.4090 |
2.1989 |
3.4675 |
1.0955 |
2.7769 |
4.1897 |
2.4793 |
4.9159 |
4.3675 |
3.5616 |
4.4632 |
2.9005 |
2.3335 |
3.7565 |
4.3072 |
| 1.7550 |
3.7565 |
2.5533 |
| H20 |
3.2579 |
2.1685 |
3.2961 |
3.9595 |
2.1985 |
2.7416 |
1.0957 |
3.4666 |
4.1416 |
2.5000 |
4.3675 |
3.3509 |
4.4632 |
4.8762 |
2.3335 |
2.9371 |
2.5533 |
3.7460 |
1.7550 |
| 4.3072 |
3.7460 |
| H21 |
3.3015 |
2.1714 |
3.4090 |
2.1989 |
3.9513 |
2.7769 |
3.4675 |
1.0955 |
4.1897 |
2.4793 |
3.5616 |
4.4632 |
2.9005 |
2.3335 |
4.9159 |
4.3675 |
3.7565 |
2.5533 |
3.7565 |
4.3072 |
| 1.7550 |
| H22 |
3.2579 |
2.1685 |
3.9595 |
2.1985 |
3.2961 |
3.4666 |
2.7416 |
1.0957 |
4.1416 |
2.5000 |
4.4632 |
4.8762 |
2.3335 |
2.9371 |
4.3675 |
3.3509 |
4.3072 |
3.7460 |
2.5533 |
3.7460 |
1.7550 |
|
Maximum atom distance is 4.9159Å
between atoms H15 and H21.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C6 |
109.668 |
|
C1 |
C4 |
C8 |
109.668 |
|
C1 |
C5 |
C7 |
109.668 |
|
C2 |
C6 |
C3 |
109.668 |
|
C2 |
C7 |
C5 |
109.668 |
|
C2 |
C8 |
C4 |
109.668 |
|
C3 |
C1 |
C4 |
109.274 |
|
C3 |
C1 |
C5 |
109.274 |
|
C4 |
C1 |
C5 |
109.274 |
|
C6 |
C2 |
C7 |
109.274 |
|
C6 |
C2 |
C8 |
109.274 |
|
C7 |
C2 |
C8 |
109.274 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H11 |
109.633 |
|
C1 |
C3 |
H12 |
109.633 |
|
C1 |
C4 |
H13 |
109.633 |
|
C1 |
C4 |
H14 |
109.633 |
|
C1 |
C5 |
H15 |
109.633 |
|
C1 |
C5 |
H17 |
73.932 |
|
C2 |
C6 |
H17 |
109.633 |
|
C2 |
C6 |
H18 |
109.633 |
|
C2 |
C7 |
H19 |
109.633 |
|
C2 |
C7 |
H20 |
109.633 |
|
C2 |
C8 |
H21 |
109.633 |
|
C2 |
C8 |
H22 |
109.633 |
|
C3 |
C1 |
H9 |
109.668 |
|
C3 |
C6 |
H17 |
110.705 |
|
C3 |
C6 |
H18 |
110.705 |
|
C4 |
C1 |
H9 |
109.668 |
|
C4 |
C8 |
H21 |
110.705 |
|
C4 |
C8 |
H22 |
110.705 |
|
C5 |
C1 |
H9 |
109.668 |
|
C5 |
C7 |
H19 |
110.705 |
|
C5 |
C7 |
H20 |
110.705 |
|
C6 |
C2 |
H10 |
109.668 |
|
C6 |
C3 |
H11 |
110.705 |
|
C6 |
C3 |
H12 |
110.705 |
|
C7 |
C2 |
H10 |
109.668 |
|
C7 |
C5 |
H15 |
110.705 |
|
C7 |
C5 |
H16 |
110.705 |
|
C8 |
C2 |
H10 |
109.668 |
|
C8 |
C4 |
H13 |
110.705 |
|
C8 |
C4 |
H14 |
110.705 |
|
H11 |
C3 |
H12 |
106.445 |
|
H13 |
C4 |
H14 |
106.445 |
|
H15 |
C5 |
H16 |
106.445 |
|
H17 |
C6 |
H18 |
106.445 |
|
H19 |
C7 |
H20 |
106.445 |
|
H21 |
C8 |
H22 |
106.445 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.