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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
LSDA/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 |
1.2925 |
|
1.2925 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
-1.2925 |
|
-1.2925 |
0.0000 |
0.0000 |
| C3 |
-0.1396 |
1.4284 |
0.7598 |
|
0.7598 |
1.3396 |
0.5150 |
| C4 |
1.3069 |
-0.5933 |
0.7598 |
|
0.7598 |
-1.1159 |
0.9026 |
| C5 |
-1.1672 |
-0.8351 |
0.7598 |
|
0.7598 |
-0.2238 |
-1.4177 |
| C6 |
0.1396 |
1.4284 |
-0.7598 |
|
-0.7598 |
1.2145 |
0.7647 |
| C7 |
-1.3069 |
-0.5933 |
-0.7598 |
|
-0.7598 |
0.0550 |
-1.4342 |
| C8 |
1.1672 |
-0.8351 |
-0.7598 |
|
-0.7598 |
-1.2695 |
0.6694 |
| H9 |
0.0000 |
0.0000 |
2.3985 |
|
2.3985 |
0.0000 |
0.0000 |
| H10 |
0.0000 |
0.0000 |
-2.3985 |
|
-2.3985 |
0.0000 |
0.0000 |
| H11 |
0.5645 |
2.1011 |
1.2843 |
|
1.2843 |
1.6256 |
1.4459 |
| H12 |
-1.1658 |
1.7904 |
0.9669 |
|
0.9669 |
2.1229 |
-0.2403 |
| H13 |
1.5373 |
-1.5394 |
1.2843 |
|
1.2843 |
-2.0650 |
0.6849 |
| H14 |
2.1334 |
0.1144 |
0.9669 |
|
0.9669 |
-0.8534 |
1.9586 |
| H15 |
-2.1018 |
-0.5617 |
1.2843 |
|
1.2843 |
0.4394 |
-2.1307 |
| H16 |
-0.9676 |
-1.9048 |
0.9669 |
|
0.9669 |
-1.2695 |
-1.7184 |
| H17 |
-0.5645 |
2.1011 |
-1.2843 |
|
-1.2843 |
2.1313 |
0.4366 |
| H18 |
1.1658 |
1.7904 |
-0.9669 |
|
-0.9669 |
1.0784 |
1.8443 |
| H19 |
-1.5373 |
-1.5394 |
-1.2843 |
|
-1.2843 |
-0.6876 |
-2.0641 |
| H20 |
-2.1334 |
0.1144 |
-0.9669 |
|
-0.9669 |
1.0580 |
-1.8561 |
| H21 |
2.1018 |
-0.5617 |
-1.2843 |
|
-1.2843 |
-1.4437 |
1.6275 |
| H22 |
0.9676 |
-1.9048 |
-0.9669 |
|
-0.9669 |
-2.1364 |
0.0118 |
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 |
| 2.5850 |
1.5309 |
1.5309 |
1.5309 |
2.5044 |
2.5044 |
2.5044 |
1.1060 |
3.6910 |
2.1756 |
2.1611 |
2.1756 |
2.1611 |
2.1756 |
2.1611 |
3.3724 |
3.1096 |
3.3724 |
3.1096 |
3.3724 |
3.1096 |
| C2 |
2.5850 |
| 2.5044 |
2.5044 |
2.5044 |
1.5309 |
1.5309 |
1.5309 |
3.6910 |
1.1060 |
3.3724 |
3.1096 |
3.3724 |
3.1096 |
3.3724 |
3.1096 |
2.1756 |
2.1611 |
2.1756 |
2.1611 |
2.1756 |
2.1611 |
| C3 |
1.5309 |
2.5044 |
| 2.4859 |
2.4859 |
1.5451 |
2.7855 |
3.0234 |
2.1783 |
3.4691 |
1.1060 |
1.1077 |
3.4489 |
2.6336 |
2.8435 |
3.4407 |
2.1935 |
2.1947 |
3.8652 |
2.9467 |
3.6281 |
3.9138 |
| C4 |
1.5309 |
2.5044 |
2.4859 |
| 2.4859 |
2.7855 |
3.0234 |
1.5451 |
2.1783 |
3.4691 |
2.8435 |
3.4407 |
1.1060 |
1.1077 |
3.4489 |
2.6336 |
3.8652 |
2.9467 |
3.6281 |
3.9138 |
2.1935 |
2.1947 |
| C5 |
1.5309 |
2.5044 |
2.4859 |
2.4859 |
| 3.0234 |
1.5451 |
2.7855 |
2.1783 |
3.4691 |
3.4489 |
2.6336 |
2.8435 |
3.4407 |
1.1060 |
1.1077 |
3.6281 |
3.9138 |
2.1935 |
2.1947 |
3.8652 |
2.9467 |
| C6 |
2.5044 |
1.5309 |
1.5451 |
2.7855 |
3.0234 |
| 2.4859 |
2.4859 |
3.4691 |
2.1783 |
2.1935 |
2.1947 |
3.8652 |
2.9467 |
3.6281 |
3.9138 |
1.1060 |
1.1077 |
3.4489 |
2.6336 |
2.8435 |
3.4407 |
| C7 |
2.5044 |
1.5309 |
2.7855 |
3.0234 |
1.5451 |
2.4859 |
| 2.4859 |
3.4691 |
2.1783 |
3.8652 |
2.9467 |
3.6281 |
3.9138 |
2.1935 |
2.1947 |
2.8435 |
3.4407 |
1.1060 |
1.1077 |
3.4489 |
2.6336 |
| C8 |
2.5044 |
1.5309 |
3.0234 |
1.5451 |
2.7855 |
2.4859 |
2.4859 |
| 3.4691 |
2.1783 |
3.6281 |
3.9138 |
2.1935 |
2.1947 |
3.8652 |
2.9467 |
3.4489 |
2.6336 |
2.8435 |
3.4407 |
1.1060 |
1.1077 |
| H9 |
1.1060 |
3.6910 |
2.1783 |
2.1783 |
2.1783 |
3.4691 |
3.4691 |
3.4691 |
| 4.7970 |
2.4443 |
2.5718 |
2.4443 |
2.5718 |
2.4443 |
2.5718 |
4.2774 |
3.9862 |
4.2774 |
3.9862 |
4.2774 |
3.9862 |
| H10 |
3.6910 |
1.1060 |
3.4691 |
3.4691 |
3.4691 |
2.1783 |
2.1783 |
2.1783 |
4.7970 |
| 4.2774 |
3.9862 |
4.2774 |
3.9862 |
4.2774 |
3.9862 |
2.4443 |
2.5718 |
2.4443 |
2.5718 |
2.4443 |
2.5718 |
| H11 |
2.1756 |
3.3724 |
1.1060 |
2.8435 |
3.4489 |
2.1935 |
3.8652 |
3.6281 |
2.4443 |
4.2774 |
| 1.7864 |
3.7682 |
2.5513 |
3.7682 |
4.3006 |
2.8057 |
2.3507 |
4.9262 |
4.0364 |
4.0064 |
4.6127 |
| H12 |
2.1611 |
3.1096 |
1.1077 |
3.4407 |
2.6336 |
2.1947 |
2.9467 |
3.9138 |
2.5718 |
3.9862 |
1.7864 |
| 4.3006 |
3.7005 |
2.5513 |
3.7005 |
2.3507 |
3.0291 |
4.0364 |
2.7358 |
4.6127 |
4.6845 |
| H13 |
2.1756 |
3.3724 |
3.4489 |
1.1060 |
2.8435 |
3.8652 |
3.6281 |
2.1935 |
2.4443 |
4.2774 |
3.7682 |
4.3006 |
| 1.7864 |
3.7682 |
2.5513 |
4.9262 |
4.0364 |
4.0064 |
4.6127 |
2.8057 |
2.3507 |
| H14 |
2.1611 |
3.1096 |
2.6336 |
1.1077 |
3.4407 |
2.9467 |
3.9138 |
2.1947 |
2.5718 |
3.9862 |
2.5513 |
3.7005 |
1.7864 |
| 4.3006 |
3.7005 |
4.0364 |
2.7358 |
4.6127 |
4.6845 |
2.3507 |
3.0291 |
| H15 |
2.1756 |
3.3724 |
2.8435 |
3.4489 |
1.1060 |
3.6281 |
2.1935 |
3.8652 |
2.4443 |
4.2774 |
3.7682 |
2.5513 |
3.7682 |
4.3006 |
| 1.7864 |
4.0064 |
4.6127 |
2.8057 |
2.3507 |
4.9262 |
4.0364 |
| H16 |
2.1611 |
3.1096 |
3.4407 |
2.6336 |
1.1077 |
3.9138 |
2.1947 |
2.9467 |
2.5718 |
3.9862 |
4.3006 |
3.7005 |
2.5513 |
3.7005 |
1.7864 |
| 4.6127 |
4.6845 |
2.3507 |
3.0291 |
4.0364 |
2.7358 |
| H17 |
3.3724 |
2.1756 |
2.1935 |
3.8652 |
3.6281 |
1.1060 |
2.8435 |
3.4489 |
4.2774 |
2.4443 |
2.8057 |
2.3507 |
4.9262 |
4.0364 |
4.0064 |
4.6127 |
| 1.7864 |
3.7682 |
2.5513 |
3.7682 |
4.3006 |
| H18 |
3.1096 |
2.1611 |
2.1947 |
2.9467 |
3.9138 |
1.1077 |
3.4407 |
2.6336 |
3.9862 |
2.5718 |
2.3507 |
3.0291 |
4.0364 |
2.7358 |
4.6127 |
4.6845 |
1.7864 |
| 4.3006 |
3.7005 |
2.5513 |
3.7005 |
| H19 |
3.3724 |
2.1756 |
3.8652 |
3.6281 |
2.1935 |
3.4489 |
1.1060 |
2.8435 |
4.2774 |
2.4443 |
4.9262 |
4.0364 |
4.0064 |
4.6127 |
2.8057 |
2.3507 |
3.7682 |
4.3006 |
| 1.7864 |
3.7682 |
2.5513 |
| H20 |
3.1096 |
2.1611 |
2.9467 |
3.9138 |
2.1947 |
2.6336 |
1.1077 |
3.4407 |
3.9862 |
2.5718 |
4.0364 |
2.7358 |
4.6127 |
4.6845 |
2.3507 |
3.0291 |
2.5513 |
3.7005 |
1.7864 |
| 4.3006 |
3.7005 |
| H21 |
3.3724 |
2.1756 |
3.6281 |
2.1935 |
3.8652 |
2.8435 |
3.4489 |
1.1060 |
4.2774 |
2.4443 |
4.0064 |
4.6127 |
2.8057 |
2.3507 |
4.9262 |
4.0364 |
3.7682 |
2.5513 |
3.7682 |
4.3006 |
| 1.7864 |
| H22 |
3.1096 |
2.1611 |
3.9138 |
2.1947 |
2.9467 |
3.4407 |
2.6336 |
1.1077 |
3.9862 |
2.5718 |
4.6127 |
4.6845 |
2.3507 |
3.0291 |
4.0364 |
2.7358 |
4.3006 |
3.7005 |
2.5513 |
3.7005 |
1.7864 |
|
Maximum atom distance is 4.9262Å
between atoms H11 and H19.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C6 |
109.011 |
|
C1 |
C4 |
C8 |
109.011 |
|
C1 |
C5 |
C7 |
109.011 |
|
C2 |
C6 |
C3 |
109.011 |
|
C2 |
C7 |
C5 |
109.011 |
|
C2 |
C8 |
C4 |
109.011 |
|
C3 |
C1 |
C4 |
108.565 |
|
C3 |
C1 |
C5 |
108.565 |
|
C4 |
C1 |
C5 |
108.565 |
|
C6 |
C2 |
C7 |
108.565 |
|
C6 |
C2 |
C8 |
108.565 |
|
C7 |
C2 |
C8 |
108.565 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H11 |
110.146 |
|
C1 |
C3 |
H12 |
108.926 |
|
C1 |
C4 |
H13 |
110.146 |
|
C1 |
C4 |
H14 |
108.926 |
|
C1 |
C5 |
H15 |
110.146 |
|
C1 |
C5 |
H17 |
68.154 |
|
C2 |
C6 |
H17 |
110.146 |
|
C2 |
C6 |
H18 |
108.926 |
|
C2 |
C7 |
H19 |
110.146 |
|
C2 |
C7 |
H20 |
108.926 |
|
C2 |
C8 |
H21 |
110.146 |
|
C2 |
C8 |
H22 |
108.926 |
|
C3 |
C1 |
H9 |
110.363 |
|
C3 |
C6 |
H17 |
110.568 |
|
C3 |
C6 |
H18 |
110.566 |
|
C4 |
C1 |
H9 |
110.363 |
|
C4 |
C8 |
H21 |
110.568 |
|
C4 |
C8 |
H22 |
110.566 |
|
C5 |
C1 |
H9 |
110.363 |
|
C5 |
C7 |
H19 |
110.568 |
|
C5 |
C7 |
H20 |
110.566 |
|
C6 |
C2 |
H10 |
110.363 |
|
C6 |
C3 |
H11 |
110.568 |
|
C6 |
C3 |
H12 |
110.566 |
|
C7 |
C2 |
H10 |
110.363 |
|
C7 |
C5 |
H15 |
110.568 |
|
C7 |
C5 |
H16 |
110.566 |
|
C8 |
C2 |
H10 |
110.363 |
|
C8 |
C4 |
H13 |
110.568 |
|
C8 |
C4 |
H14 |
110.566 |
|
H11 |
C3 |
H12 |
107.602 |
|
H13 |
C4 |
H14 |
107.602 |
|
H15 |
C5 |
H16 |
107.602 |
|
H17 |
C6 |
H18 |
107.602 |
|
H19 |
C7 |
H20 |
107.602 |
|
H21 |
C8 |
H22 |
107.602 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.