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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
MP2/3-21G
Point group is D3
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
1.3085 |
|
1.3085 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
-1.3085 |
|
-1.3085 |
0.0000 |
-0.0000 |
| C3 |
-0.1174 |
1.4538 |
0.7765 |
|
0.7765 |
1.4538 |
-0.1174 |
| C4 |
1.3177 |
-0.6253 |
0.7765 |
|
0.7765 |
-0.6253 |
1.3177 |
| C5 |
-1.2003 |
-0.8285 |
0.7765 |
|
0.7765 |
-0.8285 |
-1.2003 |
| C6 |
0.1174 |
1.4538 |
-0.7765 |
|
-0.7765 |
1.4538 |
0.1174 |
| C7 |
-1.3177 |
-0.6253 |
-0.7765 |
|
-0.7765 |
-0.6253 |
-1.3177 |
| C8 |
1.2003 |
-0.8285 |
-0.7765 |
|
-0.7765 |
-0.8285 |
1.2003 |
| H9 |
0.0000 |
0.0000 |
2.4059 |
|
2.4059 |
0.0000 |
0.0000 |
| H10 |
0.0000 |
0.0000 |
-2.4059 |
|
-2.4059 |
0.0000 |
-0.0000 |
| H11 |
0.6200 |
2.0950 |
1.2753 |
|
1.2753 |
2.0950 |
0.6200 |
| H12 |
-1.1157 |
1.8443 |
1.0133 |
|
1.0133 |
1.8443 |
-1.1157 |
| H13 |
1.5043 |
-1.5845 |
1.2753 |
|
1.2753 |
-1.5845 |
1.5043 |
| H14 |
2.1551 |
0.0441 |
1.0133 |
|
1.0133 |
0.0441 |
2.1551 |
| H15 |
-2.1243 |
-0.5105 |
1.2753 |
|
1.2753 |
-0.5105 |
-2.1243 |
| H16 |
-1.0393 |
-1.8884 |
1.0133 |
|
1.0133 |
-1.8884 |
-1.0393 |
| H17 |
-0.6200 |
2.0950 |
-1.2753 |
|
-1.2753 |
2.0950 |
-0.6200 |
| H18 |
1.1157 |
1.8443 |
-1.0133 |
|
-1.0133 |
1.8443 |
1.1157 |
| H19 |
-1.5043 |
-1.5845 |
-1.2753 |
|
-1.2753 |
-1.5845 |
-1.5043 |
| H20 |
-2.1551 |
0.0441 |
-1.0133 |
|
-1.0133 |
0.0441 |
-2.1551 |
| H21 |
2.1243 |
-0.5105 |
-1.2753 |
|
-1.2753 |
-0.5105 |
2.1243 |
| H22 |
1.0393 |
-1.8884 |
-1.0133 |
|
-1.0133 |
-1.8884 |
1.0393 |
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 |
| 2.6171 |
1.5526 |
1.5526 |
1.5526 |
2.5445 |
2.5445 |
2.5445 |
1.0974 |
3.7144 |
2.1851 |
2.1757 |
2.1851 |
2.1757 |
2.1851 |
2.1757 |
3.3837 |
3.1682 |
3.3837 |
3.1682 |
3.3837 |
3.1682 |
| C2 |
2.6171 |
| 2.5445 |
2.5445 |
2.5445 |
1.5526 |
1.5526 |
1.5526 |
3.7144 |
1.0974 |
3.3837 |
3.1682 |
3.3837 |
3.1682 |
3.3837 |
3.1682 |
2.1851 |
2.1757 |
2.1851 |
2.1757 |
2.1851 |
2.1757 |
| C3 |
1.5526 |
2.5445 |
| 2.5262 |
2.5262 |
1.5705 |
2.8592 |
3.0589 |
2.1869 |
3.5007 |
1.0971 |
1.0979 |
3.4799 |
2.6846 |
2.8523 |
3.4751 |
2.2076 |
2.2082 |
3.9197 |
3.0566 |
3.6185 |
3.9638 |
| C4 |
1.5526 |
2.5445 |
2.5262 |
| 2.5262 |
2.8592 |
3.0589 |
1.5705 |
2.1869 |
3.5007 |
2.8523 |
3.4751 |
1.0971 |
1.0979 |
3.4799 |
2.6846 |
3.9197 |
3.0566 |
3.6185 |
3.9638 |
2.2076 |
2.2082 |
| C5 |
1.5526 |
2.5445 |
2.5262 |
2.5262 |
| 3.0589 |
1.5705 |
2.8592 |
2.1869 |
3.5007 |
3.4799 |
2.6846 |
2.8523 |
3.4751 |
1.0971 |
1.0979 |
3.6185 |
3.9638 |
2.2076 |
2.2082 |
3.9197 |
3.0566 |
| C6 |
2.5445 |
1.5526 |
1.5705 |
2.8592 |
3.0589 |
| 2.5262 |
2.5262 |
3.5007 |
2.1869 |
2.2076 |
2.2082 |
3.9197 |
3.0566 |
3.6185 |
3.9638 |
1.0971 |
1.0979 |
3.4799 |
2.6846 |
2.8523 |
3.4751 |
| C7 |
2.5445 |
1.5526 |
2.8592 |
3.0589 |
1.5705 |
2.5262 |
| 2.5262 |
3.5007 |
2.1869 |
3.9197 |
3.0566 |
3.6185 |
3.9638 |
2.2076 |
2.2082 |
2.8523 |
3.4751 |
1.0971 |
1.0979 |
3.4799 |
2.6846 |
| C8 |
2.5445 |
1.5526 |
3.0589 |
1.5705 |
2.8592 |
2.5262 |
2.5262 |
| 3.5007 |
2.1869 |
3.6185 |
3.9638 |
2.2076 |
2.2082 |
3.9197 |
3.0566 |
3.4799 |
2.6846 |
2.8523 |
3.4751 |
1.0971 |
1.0979 |
| H9 |
1.0974 |
3.7144 |
2.1869 |
2.1869 |
2.1869 |
3.5007 |
3.5007 |
3.5007 |
| 4.8118 |
2.4600 |
2.5662 |
2.4600 |
2.5662 |
2.4600 |
2.5662 |
4.2807 |
4.0420 |
4.2807 |
4.0420 |
4.2807 |
4.0420 |
| H10 |
3.7144 |
1.0974 |
3.5007 |
3.5007 |
3.5007 |
2.1869 |
2.1869 |
2.1869 |
4.8118 |
| 4.2807 |
4.0420 |
4.2807 |
4.0420 |
4.2807 |
4.0420 |
2.4600 |
2.5662 |
2.4600 |
2.5662 |
2.4600 |
2.5662 |
| H11 |
2.1851 |
3.3837 |
1.0971 |
2.8523 |
3.4799 |
2.2076 |
3.9197 |
3.6185 |
2.4600 |
4.2807 |
| 1.7733 |
3.7842 |
2.5751 |
3.7842 |
4.3232 |
2.8361 |
2.3551 |
4.9555 |
4.1407 |
3.9443 |
4.6132 |
| H12 |
2.1757 |
3.1682 |
1.0979 |
3.4751 |
2.6846 |
2.2082 |
3.0566 |
3.9638 |
2.5662 |
4.0420 |
1.7733 |
| 4.3232 |
3.7335 |
2.5751 |
3.7335 |
2.3551 |
3.0144 |
4.1407 |
2.9031 |
4.6132 |
4.7629 |
| H13 |
2.1851 |
3.3837 |
3.4799 |
1.0971 |
2.8523 |
3.9197 |
3.6185 |
2.2076 |
2.4600 |
4.2807 |
3.7842 |
4.3232 |
| 1.7733 |
3.7842 |
2.5751 |
4.9555 |
4.1407 |
3.9443 |
4.6132 |
2.8361 |
2.3551 |
| H14 |
2.1757 |
3.1682 |
2.6846 |
1.0979 |
3.4751 |
3.0566 |
3.9638 |
2.2082 |
2.5662 |
4.0420 |
2.5751 |
3.7335 |
1.7733 |
| 4.3232 |
3.7335 |
4.1407 |
2.9031 |
4.6132 |
4.7629 |
2.3551 |
3.0144 |
| H15 |
2.1851 |
3.3837 |
2.8523 |
3.4799 |
1.0971 |
3.6185 |
2.2076 |
3.9197 |
2.4600 |
4.2807 |
3.7842 |
2.5751 |
3.7842 |
4.3232 |
| 1.7733 |
3.9443 |
4.6132 |
2.8361 |
2.3551 |
4.9555 |
4.1407 |
| H16 |
2.1757 |
3.1682 |
3.4751 |
2.6846 |
1.0979 |
3.9638 |
2.2082 |
3.0566 |
2.5662 |
4.0420 |
4.3232 |
3.7335 |
2.5751 |
3.7335 |
1.7733 |
| 4.6132 |
4.7629 |
2.3551 |
3.0144 |
4.1407 |
2.9031 |
| H17 |
3.3837 |
2.1851 |
2.2076 |
3.9197 |
3.6185 |
1.0971 |
2.8523 |
3.4799 |
4.2807 |
2.4600 |
2.8361 |
2.3551 |
4.9555 |
4.1407 |
3.9443 |
4.6132 |
| 1.7733 |
3.7842 |
2.5751 |
3.7842 |
4.3232 |
| H18 |
3.1682 |
2.1757 |
2.2082 |
3.0566 |
3.9638 |
1.0979 |
3.4751 |
2.6846 |
4.0420 |
2.5662 |
2.3551 |
3.0144 |
4.1407 |
2.9031 |
4.6132 |
4.7629 |
1.7733 |
| 4.3232 |
3.7335 |
2.5751 |
3.7335 |
| H19 |
3.3837 |
2.1851 |
3.9197 |
3.6185 |
2.2076 |
3.4799 |
1.0971 |
2.8523 |
4.2807 |
2.4600 |
4.9555 |
4.1407 |
3.9443 |
4.6132 |
2.8361 |
2.3551 |
3.7842 |
4.3232 |
| 1.7733 |
3.7842 |
2.5751 |
| H20 |
3.1682 |
2.1757 |
3.0566 |
3.9638 |
2.2082 |
2.6846 |
1.0979 |
3.4751 |
4.0420 |
2.5662 |
4.1407 |
2.9031 |
4.6132 |
4.7629 |
2.3551 |
3.0144 |
2.5751 |
3.7335 |
1.7733 |
| 4.3232 |
3.7335 |
| H21 |
3.3837 |
2.1851 |
3.6185 |
2.2076 |
3.9197 |
2.8523 |
3.4799 |
1.0971 |
4.2807 |
2.4600 |
3.9443 |
4.6132 |
2.8361 |
2.3551 |
4.9555 |
4.1407 |
3.7842 |
2.5751 |
3.7842 |
4.3232 |
| 1.7733 |
| H22 |
3.1682 |
2.1757 |
3.9638 |
2.2082 |
3.0566 |
3.4751 |
2.6846 |
1.0979 |
4.0420 |
2.5662 |
4.6132 |
4.7629 |
2.3551 |
3.0144 |
4.1407 |
2.9031 |
4.3232 |
3.7335 |
2.5751 |
3.7335 |
1.7733 |
|
Maximum atom distance is 4.9555Å
between atoms H11 and H19.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C6 |
109.121 |
|
C1 |
C4 |
C8 |
109.121 |
|
C1 |
C5 |
C7 |
109.121 |
|
C2 |
C6 |
C3 |
109.121 |
|
C2 |
C7 |
C5 |
109.121 |
|
C2 |
C8 |
C4 |
109.121 |
|
C3 |
C1 |
C4 |
108.894 |
|
C3 |
C1 |
C5 |
108.894 |
|
C4 |
C1 |
C5 |
108.894 |
|
C6 |
C2 |
C7 |
108.894 |
|
C6 |
C2 |
C8 |
108.894 |
|
C7 |
C2 |
C8 |
108.894 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H11 |
109.915 |
|
C1 |
C3 |
H12 |
109.139 |
|
C1 |
C4 |
H13 |
109.915 |
|
C1 |
C4 |
H14 |
109.139 |
|
C1 |
C5 |
H15 |
109.915 |
|
C1 |
C5 |
H17 |
68.848 |
|
C2 |
C6 |
H17 |
109.915 |
|
C2 |
C6 |
H18 |
109.139 |
|
C2 |
C7 |
H19 |
109.915 |
|
C2 |
C7 |
H20 |
109.139 |
|
C2 |
C8 |
H21 |
109.915 |
|
C2 |
C8 |
H22 |
109.139 |
|
C3 |
C1 |
H9 |
110.042 |
|
C3 |
C6 |
H17 |
110.433 |
|
C3 |
C6 |
H18 |
110.440 |
|
C4 |
C1 |
H9 |
110.042 |
|
C4 |
C8 |
H21 |
110.433 |
|
C4 |
C8 |
H22 |
110.440 |
|
C5 |
C1 |
H9 |
110.042 |
|
C5 |
C7 |
H19 |
110.433 |
|
C5 |
C7 |
H20 |
110.440 |
|
C6 |
C2 |
H10 |
110.042 |
|
C6 |
C3 |
H11 |
110.433 |
|
C6 |
C3 |
H12 |
110.440 |
|
C7 |
C2 |
H10 |
110.042 |
|
C7 |
C5 |
H15 |
110.433 |
|
C7 |
C5 |
H16 |
110.440 |
|
C8 |
C2 |
H10 |
110.042 |
|
C8 |
C4 |
H13 |
110.433 |
|
C8 |
C4 |
H14 |
110.440 |
|
H11 |
C3 |
H12 |
107.772 |
|
H13 |
C4 |
H14 |
107.772 |
|
H15 |
C5 |
H16 |
107.772 |
|
H17 |
C6 |
H18 |
107.772 |
|
H19 |
C7 |
H20 |
107.772 |
|
H21 |
C8 |
H22 |
107.772 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.