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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
M06-2X/3-21G
Point group is D3
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
1.3047 |
|
0.0000 |
-1.3047 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
-1.3047 |
|
-0.0000 |
1.3047 |
-0.0000 |
| C3 |
-0.1346 |
1.4437 |
0.7691 |
|
1.4437 |
-0.7691 |
0.1346 |
| C4 |
1.3176 |
-0.6053 |
0.7691 |
|
-0.6053 |
-0.7691 |
-1.3176 |
| C5 |
-1.1830 |
-0.8384 |
0.7691 |
|
-0.8384 |
-0.7691 |
1.1830 |
| C6 |
0.1346 |
1.4437 |
-0.7691 |
|
1.4437 |
0.7691 |
-0.1346 |
| C7 |
-1.3176 |
-0.6053 |
-0.7691 |
|
-0.6053 |
0.7691 |
1.3176 |
| C8 |
1.1830 |
-0.8384 |
-0.7691 |
|
-0.8384 |
0.7691 |
-1.1830 |
| H9 |
0.0000 |
0.0000 |
2.3996 |
|
0.0000 |
-2.3996 |
0.0000 |
| H10 |
0.0000 |
0.0000 |
-2.3996 |
|
-0.0000 |
2.3996 |
-0.0000 |
| H11 |
0.5755 |
2.1020 |
1.2808 |
|
2.1020 |
-1.2808 |
-0.5755 |
| H12 |
-1.1453 |
1.8128 |
0.9801 |
|
1.8128 |
-0.9801 |
1.1453 |
| H13 |
1.5326 |
-1.5494 |
1.2808 |
|
-1.5494 |
-1.2808 |
-1.5326 |
| H14 |
2.1426 |
0.0855 |
0.9801 |
|
0.0855 |
-0.9801 |
-2.1426 |
| H15 |
-2.1081 |
-0.5526 |
1.2808 |
|
-0.5526 |
-1.2808 |
2.1081 |
| H16 |
-0.9973 |
-1.8983 |
0.9801 |
|
-1.8983 |
-0.9801 |
0.9973 |
| H17 |
-0.5755 |
2.1020 |
-1.2808 |
|
2.1020 |
1.2808 |
0.5755 |
| H18 |
1.1453 |
1.8128 |
-0.9801 |
|
1.8128 |
0.9801 |
-1.1453 |
| H19 |
-1.5326 |
-1.5494 |
-1.2808 |
|
-1.5494 |
1.2808 |
1.5326 |
| H20 |
-2.1426 |
0.0855 |
-0.9801 |
|
0.0855 |
0.9801 |
2.1426 |
| H21 |
2.1081 |
-0.5526 |
-1.2808 |
|
-0.5526 |
1.2808 |
-2.1081 |
| H22 |
0.9973 |
-1.8983 |
-0.9801 |
|
-1.8983 |
0.9801 |
-0.9973 |
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 |
| 2.6093 |
1.5457 |
1.5457 |
1.5457 |
2.5304 |
2.5304 |
2.5304 |
1.0950 |
3.7043 |
2.1795 |
2.1687 |
2.1795 |
2.1687 |
2.1795 |
2.1687 |
3.3815 |
3.1334 |
3.3815 |
3.1334 |
3.3815 |
3.1334 |
| C2 |
2.6093 |
| 2.5304 |
2.5304 |
2.5304 |
1.5457 |
1.5457 |
1.5457 |
3.7043 |
1.0950 |
3.3815 |
3.1334 |
3.3815 |
3.1334 |
3.3815 |
3.1334 |
2.1795 |
2.1687 |
2.1795 |
2.1687 |
2.1795 |
2.1687 |
| C3 |
1.5457 |
2.5304 |
| 2.5114 |
2.5114 |
1.5615 |
2.8220 |
3.0512 |
2.1820 |
3.4847 |
1.0952 |
1.0965 |
3.4641 |
2.6599 |
2.8534 |
3.4580 |
2.1977 |
2.1986 |
3.8878 |
2.9894 |
3.6355 |
3.9382 |
| C4 |
1.5457 |
2.5304 |
2.5114 |
| 2.5114 |
2.8220 |
3.0512 |
1.5615 |
2.1820 |
3.4847 |
2.8534 |
3.4580 |
1.0952 |
1.0965 |
3.4641 |
2.6599 |
3.8878 |
2.9894 |
3.6355 |
3.9382 |
2.1977 |
2.1986 |
| C5 |
1.5457 |
2.5304 |
2.5114 |
2.5114 |
| 3.0512 |
1.5615 |
2.8220 |
2.1820 |
3.4847 |
3.4641 |
2.6599 |
2.8534 |
3.4580 |
1.0952 |
1.0965 |
3.6355 |
3.9382 |
2.1977 |
2.1986 |
3.8878 |
2.9894 |
| C6 |
2.5304 |
1.5457 |
1.5615 |
2.8220 |
3.0512 |
| 2.5114 |
2.5114 |
3.4847 |
2.1820 |
2.1977 |
2.1986 |
3.8878 |
2.9894 |
3.6355 |
3.9382 |
1.0952 |
1.0965 |
3.4641 |
2.6599 |
2.8534 |
3.4580 |
| C7 |
2.5304 |
1.5457 |
2.8220 |
3.0512 |
1.5615 |
2.5114 |
| 2.5114 |
3.4847 |
2.1820 |
3.8878 |
2.9894 |
3.6355 |
3.9382 |
2.1977 |
2.1986 |
2.8534 |
3.4580 |
1.0952 |
1.0965 |
3.4641 |
2.6599 |
| C8 |
2.5304 |
1.5457 |
3.0512 |
1.5615 |
2.8220 |
2.5114 |
2.5114 |
| 3.4847 |
2.1820 |
3.6355 |
3.9382 |
2.1977 |
2.1986 |
3.8878 |
2.9894 |
3.4641 |
2.6599 |
2.8534 |
3.4580 |
1.0952 |
1.0965 |
| H9 |
1.0950 |
3.7043 |
2.1820 |
2.1820 |
2.1820 |
3.4847 |
3.4847 |
3.4847 |
| 4.7993 |
2.4498 |
2.5716 |
2.4498 |
2.5716 |
2.4498 |
2.5716 |
4.2773 |
4.0026 |
4.2773 |
4.0026 |
4.2773 |
4.0026 |
| H10 |
3.7043 |
1.0950 |
3.4847 |
3.4847 |
3.4847 |
2.1820 |
2.1820 |
2.1820 |
4.7993 |
| 4.2773 |
4.0026 |
4.2773 |
4.0026 |
4.2773 |
4.0026 |
2.4498 |
2.5716 |
2.4498 |
2.5716 |
2.4498 |
2.5716 |
| H11 |
2.1795 |
3.3815 |
1.0952 |
2.8534 |
3.4641 |
2.1977 |
3.8878 |
3.6355 |
2.4498 |
4.2773 |
| 1.7707 |
3.7748 |
2.5715 |
3.7748 |
4.3089 |
2.8084 |
2.3495 |
4.9335 |
4.0702 |
3.9947 |
4.6143 |
| H12 |
2.1687 |
3.1334 |
1.0965 |
3.4580 |
2.6599 |
2.1986 |
2.9894 |
3.9382 |
2.5716 |
4.0026 |
1.7707 |
| 4.3089 |
3.7140 |
2.5715 |
3.7140 |
2.3495 |
3.0149 |
4.0702 |
2.7965 |
4.6143 |
4.7122 |
| H13 |
2.1795 |
3.3815 |
3.4641 |
1.0952 |
2.8534 |
3.8878 |
3.6355 |
2.1977 |
2.4498 |
4.2773 |
3.7748 |
4.3089 |
| 1.7707 |
3.7748 |
2.5715 |
4.9335 |
4.0702 |
3.9947 |
4.6143 |
2.8084 |
2.3495 |
| H14 |
2.1687 |
3.1334 |
2.6599 |
1.0965 |
3.4580 |
2.9894 |
3.9382 |
2.1986 |
2.5716 |
4.0026 |
2.5715 |
3.7140 |
1.7707 |
| 4.3089 |
3.7140 |
4.0702 |
2.7965 |
4.6143 |
4.7122 |
2.3495 |
3.0149 |
| H15 |
2.1795 |
3.3815 |
2.8534 |
3.4641 |
1.0952 |
3.6355 |
2.1977 |
3.8878 |
2.4498 |
4.2773 |
3.7748 |
2.5715 |
3.7748 |
4.3089 |
| 1.7707 |
3.9947 |
4.6143 |
2.8084 |
2.3495 |
4.9335 |
4.0702 |
| H16 |
2.1687 |
3.1334 |
3.4580 |
2.6599 |
1.0965 |
3.9382 |
2.1986 |
2.9894 |
2.5716 |
4.0026 |
4.3089 |
3.7140 |
2.5715 |
3.7140 |
1.7707 |
| 4.6143 |
4.7122 |
2.3495 |
3.0149 |
4.0702 |
2.7965 |
| H17 |
3.3815 |
2.1795 |
2.1977 |
3.8878 |
3.6355 |
1.0952 |
2.8534 |
3.4641 |
4.2773 |
2.4498 |
2.8084 |
2.3495 |
4.9335 |
4.0702 |
3.9947 |
4.6143 |
| 1.7707 |
3.7748 |
2.5715 |
3.7748 |
4.3089 |
| H18 |
3.1334 |
2.1687 |
2.1986 |
2.9894 |
3.9382 |
1.0965 |
3.4580 |
2.6599 |
4.0026 |
2.5716 |
2.3495 |
3.0149 |
4.0702 |
2.7965 |
4.6143 |
4.7122 |
1.7707 |
| 4.3089 |
3.7140 |
2.5715 |
3.7140 |
| H19 |
3.3815 |
2.1795 |
3.8878 |
3.6355 |
2.1977 |
3.4641 |
1.0952 |
2.8534 |
4.2773 |
2.4498 |
4.9335 |
4.0702 |
3.9947 |
4.6143 |
2.8084 |
2.3495 |
3.7748 |
4.3089 |
| 1.7707 |
3.7748 |
2.5715 |
| H20 |
3.1334 |
2.1687 |
2.9894 |
3.9382 |
2.1986 |
2.6599 |
1.0965 |
3.4580 |
4.0026 |
2.5716 |
4.0702 |
2.7965 |
4.6143 |
4.7122 |
2.3495 |
3.0149 |
2.5715 |
3.7140 |
1.7707 |
| 4.3089 |
3.7140 |
| H21 |
3.3815 |
2.1795 |
3.6355 |
2.1977 |
3.8878 |
2.8534 |
3.4641 |
1.0952 |
4.2773 |
2.4498 |
3.9947 |
4.6143 |
2.8084 |
2.3495 |
4.9335 |
4.0702 |
3.7748 |
2.5715 |
3.7748 |
4.3089 |
| 1.7707 |
| H22 |
3.1334 |
2.1687 |
3.9382 |
2.1986 |
2.9894 |
3.4580 |
2.6599 |
1.0965 |
4.0026 |
2.5716 |
4.6143 |
4.7122 |
2.3495 |
3.0149 |
4.0702 |
2.7965 |
4.3089 |
3.7140 |
2.5715 |
3.7140 |
1.7707 |
|
Maximum atom distance is 4.9335Å
between atoms H15 and H21.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C6 |
109.045 |
|
C1 |
C4 |
C8 |
109.045 |
|
C1 |
C5 |
C7 |
109.045 |
|
C2 |
C6 |
C3 |
109.045 |
|
C2 |
C7 |
C5 |
109.045 |
|
C2 |
C8 |
C4 |
109.045 |
|
C3 |
C1 |
C4 |
108.657 |
|
C3 |
C1 |
C5 |
108.657 |
|
C4 |
C1 |
C5 |
108.657 |
|
C6 |
C2 |
C7 |
108.657 |
|
C6 |
C2 |
C8 |
108.657 |
|
C7 |
C2 |
C8 |
108.657 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H11 |
110.061 |
|
C1 |
C3 |
H12 |
109.144 |
|
C1 |
C4 |
H13 |
110.061 |
|
C1 |
C4 |
H14 |
109.144 |
|
C1 |
C5 |
H15 |
110.061 |
|
C1 |
C5 |
H17 |
68.210 |
|
C2 |
C6 |
H17 |
110.061 |
|
C2 |
C6 |
H18 |
109.144 |
|
C2 |
C7 |
H19 |
110.061 |
|
C2 |
C7 |
H20 |
109.144 |
|
C2 |
C8 |
H21 |
110.061 |
|
C2 |
C8 |
H22 |
109.144 |
|
C3 |
C1 |
H9 |
110.274 |
|
C3 |
C6 |
H17 |
110.396 |
|
C3 |
C6 |
H18 |
110.394 |
|
C4 |
C1 |
H9 |
110.274 |
|
C4 |
C8 |
H21 |
110.396 |
|
C4 |
C8 |
H22 |
110.394 |
|
C5 |
C1 |
H9 |
110.274 |
|
C5 |
C7 |
H19 |
110.396 |
|
C5 |
C7 |
H20 |
110.394 |
|
C6 |
C2 |
H10 |
110.274 |
|
C6 |
C3 |
H11 |
110.396 |
|
C6 |
C3 |
H12 |
110.394 |
|
C7 |
C2 |
H10 |
110.274 |
|
C7 |
C5 |
H15 |
110.396 |
|
C7 |
C5 |
H16 |
110.394 |
|
C8 |
C2 |
H10 |
110.274 |
|
C8 |
C4 |
H13 |
110.396 |
|
C8 |
C4 |
H14 |
110.394 |
|
H11 |
C3 |
H12 |
107.783 |
|
H13 |
C4 |
H14 |
107.783 |
|
H15 |
C5 |
H16 |
107.783 |
|
H17 |
C6 |
H18 |
107.783 |
|
H19 |
C7 |
H20 |
107.783 |
|
H21 |
C8 |
H22 |
107.783 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.