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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=FULL/6-311G**
Point group is D3
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
1.2938 |
|
1.2938 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
-1.2938 |
|
-1.2938 |
0.0000 |
0.0000 |
| C3 |
-0.1349 |
1.4328 |
0.7625 |
|
0.7625 |
1.2318 |
0.7441 |
| C4 |
1.3083 |
-0.5996 |
0.7625 |
|
0.7625 |
-1.2603 |
0.6948 |
| C5 |
-1.1734 |
-0.8332 |
0.7625 |
|
0.7625 |
0.0285 |
-1.4388 |
| C6 |
0.1349 |
1.4328 |
-0.7625 |
|
-0.7625 |
1.0713 |
0.9609 |
| C7 |
-1.3083 |
-0.5996 |
-0.7625 |
|
-0.7625 |
0.2965 |
-1.4082 |
| C8 |
1.1734 |
-0.8332 |
-0.7625 |
|
-0.7625 |
-1.3678 |
0.4473 |
| H9 |
0.0000 |
0.0000 |
2.3896 |
|
2.3896 |
0.0000 |
0.0000 |
| H10 |
0.0000 |
0.0000 |
-2.3896 |
|
-2.3896 |
0.0000 |
0.0000 |
| H11 |
0.5645 |
2.0993 |
1.2791 |
|
1.2791 |
1.3514 |
1.7028 |
| H12 |
-1.1460 |
1.8016 |
0.9735 |
|
0.9735 |
2.1298 |
0.1509 |
| H13 |
1.5358 |
-1.5385 |
1.2791 |
|
1.2791 |
-2.1503 |
0.3189 |
| H14 |
2.1332 |
0.0916 |
0.9735 |
|
0.9735 |
-1.1956 |
1.7691 |
| H15 |
-2.1003 |
-0.5607 |
1.2791 |
|
1.2791 |
0.7989 |
-2.0217 |
| H16 |
-0.9872 |
-1.8932 |
0.9735 |
|
0.9735 |
-0.9343 |
-1.9199 |
| H17 |
-0.5645 |
2.0993 |
-1.2791 |
|
-1.2791 |
2.0231 |
0.7953 |
| H18 |
1.1460 |
1.8016 |
-0.9735 |
|
-0.9735 |
0.7662 |
1.9930 |
| H19 |
-1.5358 |
-1.5385 |
-1.2791 |
|
-1.2791 |
-0.3228 |
-2.1497 |
| H20 |
-2.1332 |
0.0916 |
-0.9735 |
|
-0.9735 |
1.3429 |
-1.6600 |
| H21 |
2.1003 |
-0.5607 |
-1.2791 |
|
-1.2791 |
-1.7003 |
1.3544 |
| H22 |
0.9872 |
-1.8932 |
-0.9735 |
|
-0.9735 |
-2.1091 |
-0.3330 |
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 |
| 2.5875 |
1.5341 |
1.5341 |
1.5341 |
2.5098 |
2.5098 |
2.5098 |
1.0958 |
3.6833 |
2.1739 |
2.1591 |
2.1739 |
2.1591 |
2.1739 |
2.1591 |
3.3682 |
3.1144 |
3.3682 |
3.1144 |
3.3682 |
3.1144 |
| C2 |
2.5875 |
| 2.5098 |
2.5098 |
2.5098 |
1.5341 |
1.5341 |
1.5341 |
3.6833 |
1.0958 |
3.3682 |
3.1144 |
3.3682 |
3.1144 |
3.3682 |
3.1144 |
2.1739 |
2.1591 |
2.1739 |
2.1591 |
2.1739 |
2.1591 |
| C3 |
1.5341 |
2.5098 |
| 2.4926 |
2.4926 |
1.5486 |
2.7987 |
3.0285 |
2.1722 |
3.4650 |
1.0955 |
1.0967 |
3.4477 |
2.6434 |
2.8467 |
3.4400 |
2.1901 |
2.1887 |
3.8677 |
2.9674 |
3.6246 |
3.9160 |
| C4 |
1.5341 |
2.5098 |
2.4926 |
| 2.4926 |
2.7987 |
3.0285 |
1.5486 |
2.1722 |
3.4650 |
2.8467 |
3.4400 |
1.0955 |
1.0967 |
3.4477 |
2.6434 |
3.8677 |
2.9674 |
3.6246 |
3.9160 |
2.1901 |
2.1887 |
| C5 |
1.5341 |
2.5098 |
2.4926 |
2.4926 |
| 3.0285 |
1.5486 |
2.7987 |
2.1722 |
3.4650 |
3.4477 |
2.6434 |
2.8467 |
3.4400 |
1.0955 |
1.0967 |
3.6246 |
3.9160 |
2.1901 |
2.1887 |
3.8677 |
2.9674 |
| C6 |
2.5098 |
1.5341 |
1.5486 |
2.7987 |
3.0285 |
| 2.4926 |
2.4926 |
3.4650 |
2.1722 |
2.1901 |
2.1887 |
3.8677 |
2.9674 |
3.6246 |
3.9160 |
1.0955 |
1.0967 |
3.4477 |
2.6434 |
2.8467 |
3.4400 |
| C7 |
2.5098 |
1.5341 |
2.7987 |
3.0285 |
1.5486 |
2.4926 |
| 2.4926 |
3.4650 |
2.1722 |
3.8677 |
2.9674 |
3.6246 |
3.9160 |
2.1901 |
2.1887 |
2.8467 |
3.4400 |
1.0955 |
1.0967 |
3.4477 |
2.6434 |
| C8 |
2.5098 |
1.5341 |
3.0285 |
1.5486 |
2.7987 |
2.4926 |
2.4926 |
| 3.4650 |
2.1722 |
3.6246 |
3.9160 |
2.1901 |
2.1887 |
3.8677 |
2.9674 |
3.4477 |
2.6434 |
2.8467 |
3.4400 |
1.0955 |
1.0967 |
| H9 |
1.0958 |
3.6833 |
2.1722 |
2.1722 |
2.1722 |
3.4650 |
3.4650 |
3.4650 |
| 4.7791 |
2.4410 |
2.5621 |
2.4410 |
2.5621 |
2.4410 |
2.5621 |
4.2643 |
3.9836 |
4.2643 |
3.9836 |
4.2643 |
3.9836 |
| H10 |
3.6833 |
1.0958 |
3.4650 |
3.4650 |
3.4650 |
2.1722 |
2.1722 |
2.1722 |
4.7791 |
| 4.2643 |
3.9836 |
4.2643 |
3.9836 |
4.2643 |
3.9836 |
2.4410 |
2.5621 |
2.4410 |
2.5621 |
2.4410 |
2.5621 |
| H11 |
2.1739 |
3.3682 |
1.0955 |
2.8467 |
3.4477 |
2.1901 |
3.8677 |
3.6246 |
2.4410 |
4.2643 |
| 1.7629 |
3.7652 |
2.5661 |
3.7652 |
4.2943 |
2.7962 |
2.3454 |
4.9182 |
4.0475 |
3.9973 |
4.6036 |
| H12 |
2.1591 |
3.1144 |
1.0967 |
3.4400 |
2.6434 |
2.1887 |
2.9674 |
3.9160 |
2.5621 |
3.9836 |
1.7629 |
| 4.2943 |
3.6983 |
2.5661 |
3.6983 |
2.3454 |
3.0073 |
4.0475 |
2.7730 |
4.6036 |
4.6897 |
| H13 |
2.1739 |
3.3682 |
3.4477 |
1.0955 |
2.8467 |
3.8677 |
3.6246 |
2.1901 |
2.4410 |
4.2643 |
3.7652 |
4.2943 |
| 1.7629 |
3.7652 |
2.5661 |
4.9182 |
4.0475 |
3.9973 |
4.6036 |
2.7962 |
2.3454 |
| H14 |
2.1591 |
3.1144 |
2.6434 |
1.0967 |
3.4400 |
2.9674 |
3.9160 |
2.1887 |
2.5621 |
3.9836 |
2.5661 |
3.6983 |
1.7629 |
| 4.2943 |
3.6983 |
4.0475 |
2.7730 |
4.6036 |
4.6897 |
2.3454 |
3.0073 |
| H15 |
2.1739 |
3.3682 |
2.8467 |
3.4477 |
1.0955 |
3.6246 |
2.1901 |
3.8677 |
2.4410 |
4.2643 |
3.7652 |
2.5661 |
3.7652 |
4.2943 |
| 1.7629 |
3.9973 |
4.6036 |
2.7962 |
2.3454 |
4.9182 |
4.0475 |
| H16 |
2.1591 |
3.1144 |
3.4400 |
2.6434 |
1.0967 |
3.9160 |
2.1887 |
2.9674 |
2.5621 |
3.9836 |
4.2943 |
3.6983 |
2.5661 |
3.6983 |
1.7629 |
| 4.6036 |
4.6897 |
2.3454 |
3.0073 |
4.0475 |
2.7730 |
| H17 |
3.3682 |
2.1739 |
2.1901 |
3.8677 |
3.6246 |
1.0955 |
2.8467 |
3.4477 |
4.2643 |
2.4410 |
2.7962 |
2.3454 |
4.9182 |
4.0475 |
3.9973 |
4.6036 |
| 1.7629 |
3.7652 |
2.5661 |
3.7652 |
4.2943 |
| H18 |
3.1144 |
2.1591 |
2.1887 |
2.9674 |
3.9160 |
1.0967 |
3.4400 |
2.6434 |
3.9836 |
2.5621 |
2.3454 |
3.0073 |
4.0475 |
2.7730 |
4.6036 |
4.6897 |
1.7629 |
| 4.2943 |
3.6983 |
2.5661 |
3.6983 |
| H19 |
3.3682 |
2.1739 |
3.8677 |
3.6246 |
2.1901 |
3.4477 |
1.0955 |
2.8467 |
4.2643 |
2.4410 |
4.9182 |
4.0475 |
3.9973 |
4.6036 |
2.7962 |
2.3454 |
3.7652 |
4.2943 |
| 1.7629 |
3.7652 |
2.5661 |
| H20 |
3.1144 |
2.1591 |
2.9674 |
3.9160 |
2.1887 |
2.6434 |
1.0967 |
3.4400 |
3.9836 |
2.5621 |
4.0475 |
2.7730 |
4.6036 |
4.6897 |
2.3454 |
3.0073 |
2.5661 |
3.6983 |
1.7629 |
| 4.2943 |
3.6983 |
| H21 |
3.3682 |
2.1739 |
3.6246 |
2.1901 |
3.8677 |
2.8467 |
3.4477 |
1.0955 |
4.2643 |
2.4410 |
3.9973 |
4.6036 |
2.7962 |
2.3454 |
4.9182 |
4.0475 |
3.7652 |
2.5661 |
3.7652 |
4.2943 |
| 1.7629 |
| H22 |
3.1144 |
2.1591 |
3.9160 |
2.1887 |
2.9674 |
3.4400 |
2.6434 |
1.0967 |
3.9836 |
2.5621 |
4.6036 |
4.6897 |
2.3454 |
3.0073 |
4.0475 |
2.7730 |
4.2943 |
3.6983 |
2.5661 |
3.6983 |
1.7629 |
|
Maximum atom distance is 4.9182Å
between atoms H15 and H21.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C6 |
109.009 |
|
C1 |
C4 |
C8 |
109.009 |
|
C1 |
C5 |
C7 |
109.009 |
|
C2 |
C6 |
C3 |
109.009 |
|
C2 |
C7 |
C5 |
109.009 |
|
C2 |
C8 |
C4 |
109.009 |
|
C3 |
C1 |
C4 |
108.668 |
|
C3 |
C1 |
C5 |
108.668 |
|
C4 |
C1 |
C5 |
108.668 |
|
C6 |
C2 |
C7 |
108.668 |
|
C6 |
C2 |
C8 |
108.668 |
|
C7 |
C2 |
C8 |
108.668 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H11 |
110.410 |
|
C1 |
C3 |
H12 |
109.178 |
|
C1 |
C4 |
H13 |
110.410 |
|
C1 |
C4 |
H14 |
109.178 |
|
C1 |
C5 |
H15 |
110.410 |
|
C1 |
C5 |
H17 |
68.109 |
|
C2 |
C6 |
H17 |
110.410 |
|
C2 |
C6 |
H18 |
109.178 |
|
C2 |
C7 |
H19 |
110.410 |
|
C2 |
C7 |
H20 |
109.178 |
|
C2 |
C8 |
H21 |
110.410 |
|
C2 |
C8 |
H22 |
109.178 |
|
C3 |
C1 |
H9 |
110.263 |
|
C3 |
C6 |
H17 |
110.677 |
|
C3 |
C6 |
H18 |
110.493 |
|
C4 |
C1 |
H9 |
110.263 |
|
C4 |
C8 |
H21 |
110.677 |
|
C4 |
C8 |
H22 |
110.493 |
|
C5 |
C1 |
H9 |
110.263 |
|
C5 |
C7 |
H19 |
110.677 |
|
C5 |
C7 |
H20 |
110.493 |
|
C6 |
C2 |
H10 |
110.263 |
|
C6 |
C3 |
H11 |
110.677 |
|
C6 |
C3 |
H12 |
110.493 |
|
C7 |
C2 |
H10 |
110.263 |
|
C7 |
C5 |
H15 |
110.677 |
|
C7 |
C5 |
H16 |
110.493 |
|
C8 |
C2 |
H10 |
110.263 |
|
C8 |
C4 |
H13 |
110.677 |
|
C8 |
C4 |
H14 |
110.493 |
|
H11 |
C3 |
H12 |
107.052 |
|
H13 |
C4 |
H14 |
107.052 |
|
H15 |
C5 |
H16 |
107.052 |
|
H17 |
C6 |
H18 |
107.052 |
|
H19 |
C7 |
H20 |
107.052 |
|
H21 |
C8 |
H22 |
107.052 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.