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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
B3LYPultrafine/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 |
1.2995 |
|
1.2995 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
-1.2995 |
|
-1.2995 |
0.0000 |
0.0000 |
| C3 |
-0.0060 |
1.4515 |
0.7793 |
|
0.7793 |
-1.4515 |
0.0060 |
| C4 |
1.2600 |
-0.7205 |
0.7793 |
|
0.7793 |
0.7205 |
-1.2600 |
| C5 |
-1.2540 |
-0.7310 |
0.7793 |
|
0.7793 |
0.7310 |
1.2540 |
| C6 |
0.0060 |
1.4515 |
-0.7793 |
|
-0.7793 |
-1.4515 |
-0.0060 |
| C7 |
-1.2600 |
-0.7205 |
-0.7793 |
|
-0.7793 |
0.7205 |
1.2600 |
| C8 |
1.2540 |
-0.7310 |
-0.7793 |
|
-0.7793 |
0.7310 |
-1.2540 |
| H9 |
0.0000 |
0.0000 |
2.3963 |
|
2.3963 |
0.0000 |
0.0000 |
| H10 |
0.0000 |
0.0000 |
-2.3963 |
|
-2.3963 |
0.0000 |
0.0000 |
| H11 |
0.8649 |
1.9877 |
1.1741 |
|
1.1741 |
-1.9877 |
-0.8649 |
| H12 |
-0.8910 |
1.9745 |
1.1605 |
|
1.1605 |
-1.9745 |
0.8910 |
| H13 |
1.2889 |
-1.7429 |
1.1741 |
|
1.1741 |
1.7429 |
-1.2889 |
| H14 |
2.1555 |
-0.2156 |
1.1605 |
|
1.1605 |
0.2156 |
-2.1555 |
| H15 |
-2.1539 |
-0.2448 |
1.1741 |
|
1.1741 |
0.2448 |
2.1539 |
| H16 |
-1.2645 |
-1.7589 |
1.1605 |
|
1.1605 |
1.7589 |
1.2645 |
| H17 |
-0.8649 |
1.9877 |
-1.1741 |
|
-1.1741 |
-1.9877 |
0.8649 |
| H18 |
0.8910 |
1.9745 |
-1.1605 |
|
-1.1605 |
-1.9745 |
-0.8910 |
| H19 |
-1.2889 |
-1.7429 |
-1.1741 |
|
-1.1741 |
1.7429 |
1.2889 |
| H20 |
-2.1555 |
-0.2156 |
-1.1605 |
|
-1.1605 |
0.2156 |
2.1555 |
| H21 |
2.1539 |
-0.2448 |
-1.1741 |
|
-1.1741 |
0.2448 |
-2.1539 |
| H22 |
1.2645 |
-1.7589 |
-1.1605 |
|
-1.1605 |
1.7589 |
-1.2645 |
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 |
| 2.5991 |
1.5419 |
1.5419 |
1.5419 |
2.5354 |
2.5354 |
2.5354 |
1.0967 |
3.6958 |
2.1714 |
2.1707 |
2.1714 |
2.1707 |
2.1714 |
2.1707 |
3.2890 |
3.2779 |
3.2890 |
3.2779 |
3.2890 |
3.2779 |
| C2 |
2.5991 |
| 2.5354 |
2.5354 |
2.5354 |
1.5419 |
1.5419 |
1.5419 |
3.6958 |
1.0967 |
3.2890 |
3.2779 |
3.2890 |
3.2779 |
3.2890 |
3.2779 |
2.1714 |
2.1707 |
2.1714 |
2.1707 |
2.1714 |
2.1707 |
| C3 |
1.5419 |
2.5354 |
| 2.5140 |
2.5140 |
1.5587 |
2.9529 |
2.9631 |
2.1729 |
3.4916 |
1.0963 |
1.0964 |
3.4694 |
2.7562 |
2.7652 |
3.4692 |
2.2002 |
2.2003 |
3.9580 |
3.3410 |
3.3702 |
3.9602 |
| C4 |
1.5419 |
2.5354 |
2.5140 |
| 2.5140 |
2.9529 |
2.9631 |
1.5587 |
2.1729 |
3.4916 |
2.7652 |
3.4692 |
1.0963 |
1.0964 |
3.4694 |
2.7562 |
3.9580 |
3.3410 |
3.3702 |
3.9602 |
2.2002 |
2.2003 |
| C5 |
1.5419 |
2.5354 |
2.5140 |
2.5140 |
| 2.9631 |
1.5587 |
2.9529 |
2.1729 |
3.4916 |
3.4694 |
2.7562 |
2.7652 |
3.4692 |
1.0963 |
1.0964 |
3.3702 |
3.9602 |
2.2002 |
2.2003 |
3.9580 |
3.3410 |
| C6 |
2.5354 |
1.5419 |
1.5587 |
2.9529 |
2.9631 |
| 2.5140 |
2.5140 |
3.4916 |
2.1729 |
2.2002 |
2.2003 |
3.9580 |
3.3410 |
3.3702 |
3.9602 |
1.0963 |
1.0964 |
3.4694 |
2.7562 |
2.7652 |
3.4692 |
| C7 |
2.5354 |
1.5419 |
2.9529 |
2.9631 |
1.5587 |
2.5140 |
| 2.5140 |
3.4916 |
2.1729 |
3.9580 |
3.3410 |
3.3702 |
3.9602 |
2.2002 |
2.2003 |
2.7652 |
3.4692 |
1.0963 |
1.0964 |
3.4694 |
2.7562 |
| C8 |
2.5354 |
1.5419 |
2.9631 |
1.5587 |
2.9529 |
2.5140 |
2.5140 |
| 3.4916 |
2.1729 |
3.3702 |
3.9602 |
2.2002 |
2.2003 |
3.9580 |
3.3410 |
3.4694 |
2.7562 |
2.7652 |
3.4692 |
1.0963 |
1.0964 |
| H9 |
1.0967 |
3.6958 |
2.1729 |
2.1729 |
2.1729 |
3.4916 |
3.4916 |
3.4916 |
| 4.7926 |
2.4885 |
2.4940 |
2.4885 |
2.4940 |
2.4885 |
2.4940 |
4.1769 |
4.1645 |
4.1769 |
4.1645 |
4.1769 |
4.1645 |
| H10 |
3.6958 |
1.0967 |
3.4916 |
3.4916 |
3.4916 |
2.1729 |
2.1729 |
2.1729 |
4.7926 |
| 4.1769 |
4.1645 |
4.1769 |
4.1645 |
4.1769 |
4.1645 |
2.4885 |
2.4940 |
2.4885 |
2.4940 |
2.4885 |
2.4940 |
| H11 |
2.1714 |
3.2890 |
1.0963 |
2.7652 |
3.4694 |
2.2002 |
3.9580 |
3.3702 |
2.4885 |
4.1769 |
| 1.7561 |
3.7546 |
2.5535 |
3.7546 |
4.3095 |
2.9166 |
2.3347 |
4.9061 |
4.4077 |
3.4870 |
4.4325 |
| H12 |
2.1707 |
3.2779 |
1.0964 |
3.4692 |
2.7562 |
2.2003 |
3.3410 |
3.9602 |
2.4940 |
4.1645 |
1.7561 |
| 4.3095 |
3.7521 |
2.5535 |
3.7521 |
2.3347 |
2.9262 |
4.4077 |
3.4325 |
4.4325 |
4.8961 |
| H13 |
2.1714 |
3.2890 |
3.4694 |
1.0963 |
2.7652 |
3.9580 |
3.3702 |
2.2002 |
2.4885 |
4.1769 |
3.7546 |
4.3095 |
| 1.7561 |
3.7546 |
2.5535 |
4.9061 |
4.4077 |
3.4870 |
4.4325 |
2.9166 |
2.3347 |
| H14 |
2.1707 |
3.2779 |
2.7562 |
1.0964 |
3.4692 |
3.3410 |
3.9602 |
2.2003 |
2.4940 |
4.1645 |
2.5535 |
3.7521 |
1.7561 |
| 4.3095 |
3.7521 |
4.4077 |
3.4325 |
4.4325 |
4.8961 |
2.3347 |
2.9262 |
| H15 |
2.1714 |
3.2890 |
2.7652 |
3.4694 |
1.0963 |
3.3702 |
2.2002 |
3.9580 |
2.4885 |
4.1769 |
3.7546 |
2.5535 |
3.7546 |
4.3095 |
| 1.7561 |
3.4870 |
4.4325 |
2.9166 |
2.3347 |
4.9061 |
4.4077 |
| H16 |
2.1707 |
3.2779 |
3.4692 |
2.7562 |
1.0964 |
3.9602 |
2.2003 |
3.3410 |
2.4940 |
4.1645 |
4.3095 |
3.7521 |
2.5535 |
3.7521 |
1.7561 |
| 4.4325 |
4.8961 |
2.3347 |
2.9262 |
4.4077 |
3.4325 |
| H17 |
3.2890 |
2.1714 |
2.2002 |
3.9580 |
3.3702 |
1.0963 |
2.7652 |
3.4694 |
4.1769 |
2.4885 |
2.9166 |
2.3347 |
4.9061 |
4.4077 |
3.4870 |
4.4325 |
| 1.7561 |
3.7546 |
2.5535 |
3.7546 |
4.3095 |
| H18 |
3.2779 |
2.1707 |
2.2003 |
3.3410 |
3.9602 |
1.0964 |
3.4692 |
2.7562 |
4.1645 |
2.4940 |
2.3347 |
2.9262 |
4.4077 |
3.4325 |
4.4325 |
4.8961 |
1.7561 |
| 4.3095 |
3.7521 |
2.5535 |
3.7521 |
| H19 |
3.2890 |
2.1714 |
3.9580 |
3.3702 |
2.2002 |
3.4694 |
1.0963 |
2.7652 |
4.1769 |
2.4885 |
4.9061 |
4.4077 |
3.4870 |
4.4325 |
2.9166 |
2.3347 |
3.7546 |
4.3095 |
| 1.7561 |
3.7546 |
2.5535 |
| H20 |
3.2779 |
2.1707 |
3.3410 |
3.9602 |
2.2003 |
2.7562 |
1.0964 |
3.4692 |
4.1645 |
2.4940 |
4.4077 |
3.4325 |
4.4325 |
4.8961 |
2.3347 |
2.9262 |
2.5535 |
3.7521 |
1.7561 |
| 4.3095 |
3.7521 |
| H21 |
3.2890 |
2.1714 |
3.3702 |
2.2002 |
3.9580 |
2.7652 |
3.4694 |
1.0963 |
4.1769 |
2.4885 |
3.4870 |
4.4325 |
2.9166 |
2.3347 |
4.9061 |
4.4077 |
3.7546 |
2.5535 |
3.7546 |
4.3095 |
| 1.7561 |
| H22 |
3.2779 |
2.1707 |
3.9602 |
2.2003 |
3.3410 |
3.4692 |
2.7562 |
1.0964 |
4.1645 |
2.4940 |
4.4325 |
4.8961 |
2.3347 |
2.9262 |
4.4077 |
3.4325 |
4.3095 |
3.7521 |
2.5535 |
3.7521 |
1.7561 |
|
Maximum atom distance is 4.9061Å
between atoms H11 and H19.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C6 |
109.715 |
|
C1 |
C4 |
C8 |
109.715 |
|
C1 |
C5 |
C7 |
109.715 |
|
C2 |
C6 |
C3 |
109.715 |
|
C2 |
C7 |
C5 |
109.715 |
|
C2 |
C8 |
C4 |
109.715 |
|
C3 |
C1 |
C4 |
109.224 |
|
C3 |
C1 |
C5 |
109.224 |
|
C4 |
C1 |
C5 |
109.224 |
|
C6 |
C2 |
C7 |
109.224 |
|
C6 |
C2 |
C8 |
109.224 |
|
C7 |
C2 |
C8 |
109.224 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H11 |
109.624 |
|
C1 |
C3 |
H12 |
109.571 |
|
C1 |
C4 |
H13 |
109.624 |
|
C1 |
C4 |
H14 |
109.571 |
|
C1 |
C5 |
H15 |
109.624 |
|
C1 |
C5 |
H17 |
73.695 |
|
C2 |
C6 |
H17 |
109.624 |
|
C2 |
C6 |
H18 |
109.571 |
|
C2 |
C7 |
H19 |
109.624 |
|
C2 |
C7 |
H20 |
109.571 |
|
C2 |
C8 |
H21 |
109.624 |
|
C2 |
C8 |
H22 |
109.571 |
|
C3 |
C1 |
H9 |
109.718 |
|
C3 |
C6 |
H17 |
110.725 |
|
C3 |
C6 |
H18 |
110.724 |
|
C4 |
C1 |
H9 |
109.718 |
|
C4 |
C8 |
H21 |
110.725 |
|
C4 |
C8 |
H22 |
110.724 |
|
C5 |
C1 |
H9 |
109.718 |
|
C5 |
C7 |
H19 |
110.725 |
|
C5 |
C7 |
H20 |
110.724 |
|
C6 |
C2 |
H10 |
109.718 |
|
C6 |
C3 |
H11 |
110.725 |
|
C6 |
C3 |
H12 |
110.724 |
|
C7 |
C2 |
H10 |
109.718 |
|
C7 |
C5 |
H15 |
110.725 |
|
C7 |
C5 |
H16 |
110.724 |
|
C8 |
C2 |
H10 |
109.718 |
|
C8 |
C4 |
H13 |
110.725 |
|
C8 |
C4 |
H14 |
110.724 |
|
H11 |
C3 |
H12 |
106.425 |
|
H13 |
C4 |
H14 |
106.425 |
|
H15 |
C5 |
H16 |
106.425 |
|
H17 |
C6 |
H18 |
106.425 |
|
H19 |
C7 |
H20 |
106.425 |
|
H21 |
C8 |
H22 |
106.425 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.