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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
B3LYP/CEP-121G*
Point group is D3
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
1.3076 |
|
1.3076 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
-1.3076 |
|
-1.3076 |
0.0000 |
0.0000 |
| C3 |
-0.0253 |
1.4595 |
0.7843 |
|
0.7843 |
-1.4595 |
0.0253 |
| C4 |
1.2766 |
-0.7078 |
0.7843 |
|
0.7843 |
0.7078 |
-1.2766 |
| C5 |
-1.2513 |
-0.7517 |
0.7843 |
|
0.7843 |
0.7517 |
1.2513 |
| C6 |
0.0253 |
1.4595 |
-0.7843 |
|
-0.7843 |
-1.4595 |
-0.0253 |
| C7 |
-1.2766 |
-0.7078 |
-0.7843 |
|
-0.7843 |
0.7078 |
1.2766 |
| C8 |
1.2513 |
-0.7517 |
-0.7843 |
|
-0.7843 |
0.7517 |
-1.2513 |
| H9 |
0.0000 |
0.0000 |
2.4075 |
|
2.4075 |
0.0000 |
0.0000 |
| H10 |
0.0000 |
0.0000 |
-2.4075 |
|
-2.4075 |
0.0000 |
0.0000 |
| H11 |
0.8250 |
2.0183 |
1.2004 |
|
1.2004 |
-2.0183 |
-0.8250 |
| H12 |
-0.9345 |
1.9631 |
1.1431 |
|
1.1431 |
-1.9631 |
0.9345 |
| H13 |
1.3354 |
-1.7236 |
1.2004 |
|
1.2004 |
1.7236 |
-1.3354 |
| H14 |
2.1674 |
-0.1722 |
1.1431 |
|
1.1431 |
0.1722 |
-2.1674 |
| H15 |
-2.1604 |
-0.2947 |
1.2004 |
|
1.2004 |
0.2947 |
2.1604 |
| H16 |
-1.2328 |
-1.7909 |
1.1431 |
|
1.1431 |
1.7909 |
1.2328 |
| H17 |
-0.8250 |
2.0183 |
-1.2004 |
|
-1.2004 |
-2.0183 |
0.8250 |
| H18 |
0.9345 |
1.9631 |
-1.1431 |
|
-1.1431 |
-1.9631 |
-0.9345 |
| H19 |
-1.3354 |
-1.7236 |
-1.2004 |
|
-1.2004 |
1.7236 |
1.3354 |
| H20 |
-2.1674 |
-0.1722 |
-1.1431 |
|
-1.1431 |
0.1722 |
2.1674 |
| H21 |
2.1604 |
-0.2947 |
-1.2004 |
|
-1.2004 |
0.2947 |
-2.1604 |
| H22 |
1.2328 |
-1.7909 |
-1.1431 |
|
-1.1431 |
1.7909 |
-1.2328 |
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 |
| 2.6152 |
1.5507 |
1.5507 |
1.5507 |
2.5509 |
2.5509 |
2.5509 |
1.0999 |
3.7151 |
2.1830 |
2.1804 |
2.1830 |
2.1804 |
2.1830 |
2.1804 |
3.3233 |
3.2762 |
3.3233 |
3.2762 |
3.3233 |
3.2762 |
| C2 |
2.6152 |
| 2.5509 |
2.5509 |
2.5509 |
1.5507 |
1.5507 |
1.5507 |
3.7151 |
1.0999 |
3.3233 |
3.2762 |
3.3233 |
3.2762 |
3.3233 |
3.2762 |
2.1830 |
2.1804 |
2.1830 |
2.1804 |
2.1830 |
2.1804 |
| C3 |
1.5507 |
2.5509 |
| 2.5283 |
2.5283 |
1.5695 |
2.9536 |
2.9966 |
2.1830 |
3.5097 |
1.0993 |
1.0996 |
3.4867 |
2.7567 |
2.7944 |
3.4860 |
2.2115 |
2.2114 |
3.9733 |
3.3115 |
3.4342 |
3.9829 |
| C4 |
1.5507 |
2.5509 |
2.5283 |
| 2.5283 |
2.9536 |
2.9966 |
1.5695 |
2.1830 |
3.5097 |
2.7944 |
3.4860 |
1.0993 |
1.0996 |
3.4867 |
2.7567 |
3.9733 |
3.3115 |
3.4342 |
3.9829 |
2.2115 |
2.2114 |
| C5 |
1.5507 |
2.5509 |
2.5283 |
2.5283 |
| 2.9966 |
1.5695 |
2.9536 |
2.1830 |
3.5097 |
3.4867 |
2.7567 |
2.7944 |
3.4860 |
1.0993 |
1.0996 |
3.4342 |
3.9829 |
2.2115 |
2.2114 |
3.9733 |
3.3115 |
| C6 |
2.5509 |
1.5507 |
1.5695 |
2.9536 |
2.9966 |
| 2.5283 |
2.5283 |
3.5097 |
2.1830 |
2.2115 |
2.2114 |
3.9733 |
3.3115 |
3.4342 |
3.9829 |
1.0993 |
1.0996 |
3.4867 |
2.7567 |
2.7944 |
3.4860 |
| C7 |
2.5509 |
1.5507 |
2.9536 |
2.9966 |
1.5695 |
2.5283 |
| 2.5283 |
3.5097 |
2.1830 |
3.9733 |
3.3115 |
3.4342 |
3.9829 |
2.2115 |
2.2114 |
2.7944 |
3.4860 |
1.0993 |
1.0996 |
3.4867 |
2.7567 |
| C8 |
2.5509 |
1.5507 |
2.9966 |
1.5695 |
2.9536 |
2.5283 |
2.5283 |
| 3.5097 |
2.1830 |
3.4342 |
3.9829 |
2.2115 |
2.2114 |
3.9733 |
3.3115 |
3.4867 |
2.7567 |
2.7944 |
3.4860 |
1.0993 |
1.0996 |
| H9 |
1.0999 |
3.7151 |
2.1830 |
2.1830 |
2.1830 |
3.5097 |
3.5097 |
3.5097 |
| 4.8149 |
2.4922 |
2.5151 |
2.4922 |
2.5151 |
2.4922 |
2.5151 |
4.2155 |
4.1634 |
4.2155 |
4.1634 |
4.2155 |
4.1634 |
| H10 |
3.7151 |
1.0999 |
3.5097 |
3.5097 |
3.5097 |
2.1830 |
2.1830 |
2.1830 |
4.8149 |
| 4.2155 |
4.1634 |
4.2155 |
4.1634 |
4.2155 |
4.1634 |
2.4922 |
2.5151 |
2.4922 |
2.5151 |
2.4922 |
2.5151 |
| H11 |
2.1830 |
3.3233 |
1.0993 |
2.7944 |
3.4867 |
2.2115 |
3.9733 |
3.4342 |
2.4922 |
4.2155 |
| 1.7613 |
3.7766 |
2.5698 |
3.7766 |
4.3299 |
2.9130 |
2.3467 |
4.9429 |
4.3869 |
3.5912 |
4.4909 |
| H12 |
2.1804 |
3.2762 |
1.0996 |
3.4860 |
2.7567 |
2.2114 |
3.3115 |
3.9829 |
2.5151 |
4.1634 |
1.7613 |
| 4.3299 |
3.7659 |
2.5698 |
3.7659 |
2.3467 |
2.9531 |
4.3869 |
3.3626 |
4.4909 |
4.9008 |
| H13 |
2.1830 |
3.3233 |
3.4867 |
1.0993 |
2.7944 |
3.9733 |
3.4342 |
2.2115 |
2.4922 |
4.2155 |
3.7766 |
4.3299 |
| 1.7613 |
3.7766 |
2.5698 |
4.9429 |
4.3869 |
3.5912 |
4.4909 |
2.9130 |
2.3467 |
| H14 |
2.1804 |
3.2762 |
2.7567 |
1.0996 |
3.4860 |
3.3115 |
3.9829 |
2.2114 |
2.5151 |
4.1634 |
2.5698 |
3.7659 |
1.7613 |
| 4.3299 |
3.7659 |
4.3869 |
3.3626 |
4.4909 |
4.9008 |
2.3467 |
2.9531 |
| H15 |
2.1830 |
3.3233 |
2.7944 |
3.4867 |
1.0993 |
3.4342 |
2.2115 |
3.9733 |
2.4922 |
4.2155 |
3.7766 |
2.5698 |
3.7766 |
4.3299 |
| 1.7613 |
3.5912 |
4.4909 |
2.9130 |
2.3467 |
4.9429 |
4.3869 |
| H16 |
2.1804 |
3.2762 |
3.4860 |
2.7567 |
1.0996 |
3.9829 |
2.2114 |
3.3115 |
2.5151 |
4.1634 |
4.3299 |
3.7659 |
2.5698 |
3.7659 |
1.7613 |
| 4.4909 |
4.9008 |
2.3467 |
2.9531 |
4.3869 |
3.3626 |
| H17 |
3.3233 |
2.1830 |
2.2115 |
3.9733 |
3.4342 |
1.0993 |
2.7944 |
3.4867 |
4.2155 |
2.4922 |
2.9130 |
2.3467 |
4.9429 |
4.3869 |
3.5912 |
4.4909 |
| 1.7613 |
3.7766 |
2.5698 |
3.7766 |
4.3299 |
| H18 |
3.2762 |
2.1804 |
2.2114 |
3.3115 |
3.9829 |
1.0996 |
3.4860 |
2.7567 |
4.1634 |
2.5151 |
2.3467 |
2.9531 |
4.3869 |
3.3626 |
4.4909 |
4.9008 |
1.7613 |
| 4.3299 |
3.7659 |
2.5698 |
3.7659 |
| H19 |
3.3233 |
2.1830 |
3.9733 |
3.4342 |
2.2115 |
3.4867 |
1.0993 |
2.7944 |
4.2155 |
2.4922 |
4.9429 |
4.3869 |
3.5912 |
4.4909 |
2.9130 |
2.3467 |
3.7766 |
4.3299 |
| 1.7613 |
3.7766 |
2.5698 |
| H20 |
3.2762 |
2.1804 |
3.3115 |
3.9829 |
2.2114 |
2.7567 |
1.0996 |
3.4860 |
4.1634 |
2.5151 |
4.3869 |
3.3626 |
4.4909 |
4.9008 |
2.3467 |
2.9531 |
2.5698 |
3.7659 |
1.7613 |
| 4.3299 |
3.7659 |
| H21 |
3.3233 |
2.1830 |
3.4342 |
2.2115 |
3.9733 |
2.7944 |
3.4867 |
1.0993 |
4.2155 |
2.4922 |
3.5912 |
4.4909 |
2.9130 |
2.3467 |
4.9429 |
4.3869 |
3.7766 |
2.5698 |
3.7766 |
4.3299 |
| 1.7613 |
| H22 |
3.2762 |
2.1804 |
3.9829 |
2.2114 |
3.3115 |
3.4860 |
2.7567 |
1.0996 |
4.1634 |
2.5151 |
4.4909 |
4.9008 |
2.3467 |
2.9531 |
4.3869 |
3.3626 |
4.3299 |
3.7659 |
2.5698 |
3.7659 |
1.7613 |
|
Maximum atom distance is 4.9429Å
between atoms H11 and H19.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C6 |
109.679 |
|
C1 |
C4 |
C8 |
109.679 |
|
C1 |
C5 |
C7 |
109.679 |
|
C2 |
C6 |
C3 |
109.679 |
|
C2 |
C7 |
C5 |
109.679 |
|
C2 |
C8 |
C4 |
109.679 |
|
C3 |
C1 |
C4 |
109.220 |
|
C3 |
C1 |
C5 |
109.220 |
|
C4 |
C1 |
C5 |
109.220 |
|
C6 |
C2 |
C7 |
109.220 |
|
C6 |
C2 |
C8 |
109.220 |
|
C7 |
C2 |
C8 |
109.220 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H11 |
109.761 |
|
C1 |
C3 |
H12 |
109.541 |
|
C1 |
C4 |
H13 |
109.761 |
|
C1 |
C4 |
H14 |
109.541 |
|
C1 |
C5 |
H15 |
109.761 |
|
C1 |
C5 |
H17 |
72.773 |
|
C2 |
C6 |
H17 |
109.761 |
|
C2 |
C6 |
H18 |
109.541 |
|
C2 |
C7 |
H19 |
109.761 |
|
C2 |
C7 |
H20 |
109.541 |
|
C2 |
C8 |
H21 |
109.761 |
|
C2 |
C8 |
H22 |
109.541 |
|
C3 |
C1 |
H9 |
109.722 |
|
C3 |
C6 |
H17 |
110.689 |
|
C3 |
C6 |
H18 |
110.663 |
|
C4 |
C1 |
H9 |
109.722 |
|
C4 |
C8 |
H21 |
110.689 |
|
C4 |
C8 |
H22 |
110.663 |
|
C5 |
C1 |
H9 |
109.722 |
|
C5 |
C7 |
H19 |
110.689 |
|
C5 |
C7 |
H20 |
110.663 |
|
C6 |
C2 |
H10 |
109.722 |
|
C6 |
C3 |
H11 |
110.689 |
|
C6 |
C3 |
H12 |
110.663 |
|
C7 |
C2 |
H10 |
109.722 |
|
C7 |
C5 |
H15 |
110.689 |
|
C7 |
C5 |
H16 |
110.663 |
|
C8 |
C2 |
H10 |
109.722 |
|
C8 |
C4 |
H13 |
110.689 |
|
C8 |
C4 |
H14 |
110.663 |
|
H11 |
C3 |
H12 |
106.456 |
|
H13 |
C4 |
H14 |
106.456 |
|
H15 |
C5 |
H16 |
106.456 |
|
H17 |
C6 |
H18 |
106.456 |
|
H19 |
C7 |
H20 |
106.456 |
|
H21 |
C8 |
H22 |
106.456 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.