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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
mPW1PW91/6-31G**
Point group is D3
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
1.2919 |
|
1.2919 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
-1.2919 |
|
-1.2919 |
0.0000 |
0.0000 |
| C3 |
-0.0423 |
1.4427 |
0.7734 |
|
0.7734 |
-0.7826 |
1.2127 |
| C4 |
1.2705 |
-0.6847 |
0.7734 |
|
0.7734 |
1.4415 |
0.0714 |
| C5 |
-1.2282 |
-0.7579 |
0.7734 |
|
0.7734 |
-0.6589 |
-1.2841 |
| C6 |
0.0423 |
1.4427 |
-0.7734 |
|
-0.7734 |
-0.7103 |
1.2564 |
| C7 |
-1.2705 |
-0.6847 |
-0.7734 |
|
-0.7734 |
-0.7329 |
-1.2433 |
| C8 |
1.2282 |
-0.7579 |
-0.7734 |
|
-0.7734 |
1.4432 |
-0.0131 |
| H9 |
0.0000 |
0.0000 |
2.3871 |
|
2.3871 |
0.0000 |
0.0000 |
| H10 |
0.0000 |
0.0000 |
-2.3871 |
|
-2.3871 |
0.0000 |
0.0000 |
| H11 |
0.7825 |
2.0169 |
1.2078 |
|
1.2078 |
-0.3740 |
2.1308 |
| H12 |
-0.9665 |
1.9236 |
1.1115 |
|
1.1115 |
-1.8224 |
1.1460 |
| H13 |
1.3555 |
-1.6861 |
1.2078 |
|
1.2078 |
2.0323 |
-0.7415 |
| H14 |
2.1492 |
-0.1248 |
1.1115 |
|
1.1115 |
1.9037 |
1.0052 |
| H15 |
-2.1379 |
-0.3308 |
1.2078 |
|
1.2078 |
-1.6583 |
-1.3893 |
| H16 |
-1.1827 |
-1.7988 |
1.1115 |
|
1.1115 |
-0.0813 |
-2.1512 |
| H17 |
-0.7825 |
2.0169 |
-1.2078 |
|
-1.2078 |
-1.7132 |
1.3211 |
| H18 |
0.9665 |
1.9236 |
-1.1115 |
|
-1.1115 |
-0.1683 |
2.1462 |
| H19 |
-1.3555 |
-1.6861 |
-1.2078 |
|
-1.2078 |
-0.2875 |
-2.1442 |
| H20 |
-2.1492 |
-0.1248 |
-1.1115 |
|
-1.1115 |
-1.7745 |
-1.2188 |
| H21 |
2.1379 |
-0.3308 |
-1.2078 |
|
-1.2078 |
2.0007 |
0.8231 |
| H22 |
1.1827 |
-1.7988 |
-1.1115 |
|
-1.1115 |
1.9428 |
-0.9274 |
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 |
| 2.5838 |
1.5336 |
1.5336 |
1.5336 |
2.5197 |
2.5197 |
2.5197 |
1.0952 |
3.6790 |
2.1650 |
2.1603 |
2.1650 |
2.1603 |
2.1650 |
2.1603 |
3.3059 |
3.2265 |
3.3059 |
3.2265 |
3.3059 |
3.2265 |
| C2 |
2.5838 |
| 2.5197 |
2.5197 |
2.5197 |
1.5336 |
1.5336 |
1.5336 |
3.6790 |
1.0952 |
3.3059 |
3.2265 |
3.3059 |
3.2265 |
3.3059 |
3.2265 |
2.1650 |
2.1603 |
2.1650 |
2.1603 |
2.1650 |
2.1603 |
| C3 |
1.5336 |
2.5197 |
| 2.4998 |
2.4998 |
1.5492 |
2.9030 |
2.9748 |
2.1649 |
3.4745 |
1.0948 |
1.0953 |
3.4542 |
2.7154 |
2.7795 |
3.4528 |
2.1916 |
2.1913 |
3.9292 |
3.2325 |
3.4386 |
3.9447 |
| C4 |
1.5336 |
2.5197 |
2.4998 |
| 2.4998 |
2.9030 |
2.9748 |
1.5492 |
2.1649 |
3.4745 |
2.7795 |
3.4528 |
1.0948 |
1.0953 |
3.4542 |
2.7154 |
3.9292 |
3.2325 |
3.4386 |
3.9447 |
2.1916 |
2.1913 |
| C5 |
1.5336 |
2.5197 |
2.4998 |
2.4998 |
| 2.9748 |
1.5492 |
2.9030 |
2.1649 |
3.4745 |
3.4542 |
2.7154 |
2.7795 |
3.4528 |
1.0948 |
1.0953 |
3.4386 |
3.9447 |
2.1916 |
2.1913 |
3.9292 |
3.2325 |
| C6 |
2.5197 |
1.5336 |
1.5492 |
2.9030 |
2.9748 |
| 2.4998 |
2.4998 |
3.4745 |
2.1649 |
2.1916 |
2.1913 |
3.9292 |
3.2325 |
3.4386 |
3.9447 |
1.0948 |
1.0953 |
3.4542 |
2.7154 |
2.7795 |
3.4528 |
| C7 |
2.5197 |
1.5336 |
2.9030 |
2.9748 |
1.5492 |
2.4998 |
| 2.4998 |
3.4745 |
2.1649 |
3.9292 |
3.2325 |
3.4386 |
3.9447 |
2.1916 |
2.1913 |
2.7795 |
3.4528 |
1.0948 |
1.0953 |
3.4542 |
2.7154 |
| C8 |
2.5197 |
1.5336 |
2.9748 |
1.5492 |
2.9030 |
2.4998 |
2.4998 |
| 3.4745 |
2.1649 |
3.4386 |
3.9447 |
2.1916 |
2.1913 |
3.9292 |
3.2325 |
3.4542 |
2.7154 |
2.7795 |
3.4528 |
1.0948 |
1.0953 |
| H9 |
1.0952 |
3.6790 |
2.1649 |
2.1649 |
2.1649 |
3.4745 |
3.4745 |
3.4745 |
| 4.7742 |
2.4639 |
2.5023 |
2.4639 |
2.5023 |
2.4639 |
2.5023 |
4.1957 |
4.1078 |
4.1957 |
4.1078 |
4.1957 |
4.1078 |
| H10 |
3.6790 |
1.0952 |
3.4745 |
3.4745 |
3.4745 |
2.1649 |
2.1649 |
2.1649 |
4.7742 |
| 4.1957 |
4.1078 |
4.1957 |
4.1078 |
4.1957 |
4.1078 |
2.4639 |
2.5023 |
2.4639 |
2.5023 |
2.4639 |
2.5023 |
| H11 |
2.1650 |
3.3059 |
1.0948 |
2.7795 |
3.4542 |
2.1916 |
3.9292 |
3.4386 |
2.4639 |
4.1957 |
| 1.7541 |
3.7471 |
2.5425 |
3.7471 |
4.2931 |
2.8782 |
2.3284 |
4.9110 |
4.3082 |
3.6310 |
4.4832 |
| H12 |
2.1603 |
3.2265 |
1.0953 |
3.4528 |
2.7154 |
2.1913 |
3.2325 |
3.9447 |
2.5023 |
4.1078 |
1.7541 |
| 4.2931 |
3.7287 |
2.5425 |
3.7287 |
2.3284 |
2.9458 |
4.3082 |
3.2460 |
4.4832 |
4.8391 |
| H13 |
2.1650 |
3.3059 |
3.4542 |
1.0948 |
2.7795 |
3.9292 |
3.4386 |
2.1916 |
2.4639 |
4.1957 |
3.7471 |
4.2931 |
| 1.7541 |
3.7471 |
2.5425 |
4.9110 |
4.3082 |
3.6310 |
4.4832 |
2.8782 |
2.3284 |
| H14 |
2.1603 |
3.2265 |
2.7154 |
1.0953 |
3.4528 |
3.2325 |
3.9447 |
2.1913 |
2.5023 |
4.1078 |
2.5425 |
3.7287 |
1.7541 |
| 4.2931 |
3.7287 |
4.3082 |
3.2460 |
4.4832 |
4.8391 |
2.3284 |
2.9458 |
| H15 |
2.1650 |
3.3059 |
2.7795 |
3.4542 |
1.0948 |
3.4386 |
2.1916 |
3.9292 |
2.4639 |
4.1957 |
3.7471 |
2.5425 |
3.7471 |
4.2931 |
| 1.7541 |
3.6310 |
4.4832 |
2.8782 |
2.3284 |
4.9110 |
4.3082 |
| H16 |
2.1603 |
3.2265 |
3.4528 |
2.7154 |
1.0953 |
3.9447 |
2.1913 |
3.2325 |
2.5023 |
4.1078 |
4.2931 |
3.7287 |
2.5425 |
3.7287 |
1.7541 |
| 4.4832 |
4.8391 |
2.3284 |
2.9458 |
4.3082 |
3.2460 |
| H17 |
3.3059 |
2.1650 |
2.1916 |
3.9292 |
3.4386 |
1.0948 |
2.7795 |
3.4542 |
4.1957 |
2.4639 |
2.8782 |
2.3284 |
4.9110 |
4.3082 |
3.6310 |
4.4832 |
| 1.7541 |
3.7471 |
2.5425 |
3.7471 |
4.2931 |
| H18 |
3.2265 |
2.1603 |
2.1913 |
3.2325 |
3.9447 |
1.0953 |
3.4528 |
2.7154 |
4.1078 |
2.5023 |
2.3284 |
2.9458 |
4.3082 |
3.2460 |
4.4832 |
4.8391 |
1.7541 |
| 4.2931 |
3.7287 |
2.5425 |
3.7287 |
| H19 |
3.3059 |
2.1650 |
3.9292 |
3.4386 |
2.1916 |
3.4542 |
1.0948 |
2.7795 |
4.1957 |
2.4639 |
4.9110 |
4.3082 |
3.6310 |
4.4832 |
2.8782 |
2.3284 |
3.7471 |
4.2931 |
| 1.7541 |
3.7471 |
2.5425 |
| H20 |
3.2265 |
2.1603 |
3.2325 |
3.9447 |
2.1913 |
2.7154 |
1.0953 |
3.4528 |
4.1078 |
2.5023 |
4.3082 |
3.2460 |
4.4832 |
4.8391 |
2.3284 |
2.9458 |
2.5425 |
3.7287 |
1.7541 |
| 4.2931 |
3.7287 |
| H21 |
3.3059 |
2.1650 |
3.4386 |
2.1916 |
3.9292 |
2.7795 |
3.4542 |
1.0948 |
4.1957 |
2.4639 |
3.6310 |
4.4832 |
2.8782 |
2.3284 |
4.9110 |
4.3082 |
3.7471 |
2.5425 |
3.7471 |
4.2931 |
| 1.7541 |
| H22 |
3.2265 |
2.1603 |
3.9447 |
2.1913 |
3.2325 |
3.4528 |
2.7154 |
1.0953 |
4.1078 |
2.5023 |
4.4832 |
4.8391 |
2.3284 |
2.9458 |
4.3082 |
3.2460 |
4.2931 |
3.7287 |
2.5425 |
3.7287 |
1.7541 |
|
Maximum atom distance is 4.9110Å
between atoms H11 and H19.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C6 |
109.638 |
|
C1 |
C4 |
C8 |
109.638 |
|
C1 |
C5 |
C7 |
109.638 |
|
C2 |
C6 |
C3 |
109.638 |
|
C2 |
C7 |
C5 |
109.638 |
|
C2 |
C8 |
C4 |
109.638 |
|
C3 |
C1 |
C4 |
109.181 |
|
C3 |
C1 |
C5 |
109.181 |
|
C4 |
C1 |
C5 |
109.181 |
|
C6 |
C2 |
C7 |
109.181 |
|
C6 |
C2 |
C8 |
109.181 |
|
C7 |
C2 |
C8 |
109.181 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H11 |
109.786 |
|
C1 |
C3 |
H12 |
109.390 |
|
C1 |
C4 |
H13 |
109.786 |
|
C1 |
C4 |
H14 |
109.390 |
|
C1 |
C5 |
H15 |
109.786 |
|
C1 |
C5 |
H17 |
72.070 |
|
C2 |
C6 |
H17 |
109.786 |
|
C2 |
C6 |
H18 |
109.390 |
|
C2 |
C7 |
H19 |
109.786 |
|
C2 |
C7 |
H20 |
109.390 |
|
C2 |
C8 |
H21 |
109.786 |
|
C2 |
C8 |
H22 |
109.390 |
|
C3 |
C1 |
H9 |
109.760 |
|
C3 |
C6 |
H17 |
110.797 |
|
C3 |
C6 |
H18 |
110.743 |
|
C4 |
C1 |
H9 |
109.760 |
|
C4 |
C8 |
H21 |
110.797 |
|
C4 |
C8 |
H22 |
110.743 |
|
C5 |
C1 |
H9 |
109.760 |
|
C5 |
C7 |
H19 |
110.797 |
|
C5 |
C7 |
H20 |
110.743 |
|
C6 |
C2 |
H10 |
109.760 |
|
C6 |
C3 |
H11 |
110.797 |
|
C6 |
C3 |
H12 |
110.743 |
|
C7 |
C2 |
H10 |
109.760 |
|
C7 |
C5 |
H15 |
110.797 |
|
C7 |
C5 |
H16 |
110.743 |
|
C8 |
C2 |
H10 |
109.760 |
|
C8 |
C4 |
H13 |
110.797 |
|
C8 |
C4 |
H14 |
110.743 |
|
H11 |
C3 |
H12 |
106.431 |
|
H13 |
C4 |
H14 |
106.431 |
|
H15 |
C5 |
H16 |
106.431 |
|
H17 |
C6 |
H18 |
106.431 |
|
H19 |
C7 |
H20 |
106.431 |
|
H21 |
C8 |
H22 |
106.431 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.