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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/Def2TZVPP
Point group is D3
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
1.2884 |
|
1.2884 |
0.0000 |
-0.0000 |
| C2 |
0.0000 |
0.0000 |
-1.2884 |
|
-1.2884 |
0.0000 |
0.0000 |
| C3 |
-0.1072 |
1.4300 |
0.7653 |
|
0.7653 |
1.4300 |
-0.1072 |
| C4 |
1.2920 |
-0.6222 |
0.7653 |
|
0.7653 |
-0.6222 |
1.2920 |
| C5 |
-1.1848 |
-0.8078 |
0.7653 |
|
0.7653 |
-0.8078 |
-1.1848 |
| C6 |
0.1072 |
1.4300 |
-0.7653 |
|
-0.7653 |
1.4300 |
0.1072 |
| C7 |
-1.2920 |
-0.6222 |
-0.7653 |
|
-0.7653 |
-0.6222 |
-1.2920 |
| C8 |
1.1848 |
-0.8078 |
-0.7653 |
|
-0.7653 |
-0.8078 |
1.1848 |
| H9 |
0.0000 |
0.0000 |
2.3952 |
|
2.3952 |
0.0000 |
-0.0000 |
| H10 |
0.0000 |
0.0000 |
-2.3952 |
|
-2.3952 |
0.0000 |
0.0000 |
| H11 |
0.7330 |
2.0290 |
1.1703 |
|
1.1703 |
2.0290 |
0.7330 |
| H12 |
-1.0430 |
1.9273 |
1.2020 |
|
1.2020 |
1.9273 |
-1.0430 |
| H13 |
1.3907 |
-1.6493 |
1.1703 |
|
1.1703 |
-1.6493 |
1.3907 |
| H14 |
2.1906 |
-0.0604 |
1.2020 |
|
1.2020 |
-0.0604 |
2.1906 |
| H15 |
-2.1237 |
-0.3797 |
1.1703 |
|
1.1703 |
-0.3797 |
-2.1237 |
| H16 |
-1.1476 |
-1.8669 |
1.2020 |
|
1.2020 |
-1.8669 |
-1.1476 |
| H17 |
-0.7330 |
2.0290 |
-1.1703 |
|
-1.1703 |
2.0290 |
-0.7330 |
| H18 |
1.0430 |
1.9273 |
-1.2020 |
|
-1.2020 |
1.9273 |
1.0430 |
| H19 |
-1.3907 |
-1.6493 |
-1.1703 |
|
-1.1703 |
-1.6493 |
-1.3907 |
| H20 |
-2.1906 |
-0.0604 |
-1.2020 |
|
-1.2020 |
-0.0604 |
-2.1906 |
| H21 |
2.1237 |
-0.3797 |
-1.1703 |
|
-1.1703 |
-0.3797 |
2.1237 |
| H22 |
1.1476 |
-1.8669 |
-1.2020 |
|
-1.2020 |
-1.8669 |
1.1476 |
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 |
| 2.5769 |
1.5264 |
1.5264 |
1.5264 |
2.5048 |
2.5048 |
2.5048 |
1.1068 |
3.6837 |
2.1606 |
2.1932 |
2.1606 |
2.1932 |
2.1606 |
2.1932 |
3.2710 |
3.3174 |
3.2710 |
3.3174 |
3.2710 |
3.3174 |
| C2 |
2.5769 |
| 2.5048 |
2.5048 |
2.5048 |
1.5264 |
1.5264 |
1.5264 |
3.6837 |
1.1068 |
3.2710 |
3.3174 |
3.2710 |
3.3174 |
3.2710 |
3.3174 |
2.1606 |
2.1932 |
2.1606 |
2.1932 |
2.1606 |
2.1932 |
| C3 |
1.5264 |
2.5048 |
| 2.4837 |
2.4837 |
1.5455 |
2.8209 |
3.0032 |
2.1709 |
3.4706 |
1.1085 |
1.1462 |
3.4481 |
2.7734 |
2.7396 |
3.4846 |
2.1206 |
2.3325 |
3.8569 |
3.2299 |
3.4638 |
4.0391 |
| C4 |
1.5264 |
2.5048 |
2.4837 |
| 2.4837 |
2.8209 |
3.0032 |
1.5455 |
2.1709 |
3.4706 |
2.7396 |
3.4846 |
1.1085 |
1.1462 |
3.4481 |
2.7734 |
3.8569 |
3.2299 |
3.4638 |
4.0391 |
2.1206 |
2.3325 |
| C5 |
1.5264 |
2.5048 |
2.4837 |
2.4837 |
| 3.0032 |
1.5455 |
2.8209 |
2.1709 |
3.4706 |
3.4481 |
2.7734 |
2.7396 |
3.4846 |
1.1085 |
1.1462 |
3.4638 |
4.0391 |
2.1206 |
2.3325 |
3.8569 |
3.2299 |
| C6 |
2.5048 |
1.5264 |
1.5455 |
2.8209 |
3.0032 |
| 2.4837 |
2.4837 |
3.4706 |
2.1709 |
2.1206 |
2.3325 |
3.8569 |
3.2299 |
3.4638 |
4.0391 |
1.1085 |
1.1462 |
3.4481 |
2.7734 |
2.7396 |
3.4846 |
| C7 |
2.5048 |
1.5264 |
2.8209 |
3.0032 |
1.5455 |
2.4837 |
| 2.4837 |
3.4706 |
2.1709 |
3.8569 |
3.2299 |
3.4638 |
4.0391 |
2.1206 |
2.3325 |
2.7396 |
3.4846 |
1.1085 |
1.1462 |
3.4481 |
2.7734 |
| C8 |
2.5048 |
1.5264 |
3.0032 |
1.5455 |
2.8209 |
2.4837 |
2.4837 |
| 3.4706 |
2.1709 |
3.4638 |
4.0391 |
2.1206 |
2.3325 |
3.8569 |
3.2299 |
3.4481 |
2.7734 |
2.7396 |
3.4846 |
1.1085 |
1.1462 |
| H9 |
1.1068 |
3.6837 |
2.1709 |
2.1709 |
2.1709 |
3.4706 |
3.4706 |
3.4706 |
| 4.7905 |
2.4809 |
2.4953 |
2.4809 |
2.4953 |
2.4809 |
2.4953 |
4.1674 |
4.2122 |
4.1674 |
4.2122 |
4.1674 |
4.2122 |
| H10 |
3.6837 |
1.1068 |
3.4706 |
3.4706 |
3.4706 |
2.1709 |
2.1709 |
2.1709 |
4.7905 |
| 4.1674 |
4.2122 |
4.1674 |
4.2122 |
4.1674 |
4.2122 |
2.4809 |
2.4953 |
2.4809 |
2.4953 |
2.4809 |
2.4953 |
| H11 |
2.1606 |
3.2710 |
1.1085 |
2.7396 |
3.4481 |
2.1206 |
3.8569 |
3.4638 |
2.4809 |
4.1674 |
| 1.7792 |
3.7367 |
2.5478 |
3.7367 |
4.3262 |
2.7618 |
2.3946 |
4.8496 |
4.3059 |
3.6351 |
4.5802 |
| H12 |
2.1932 |
3.3174 |
1.1462 |
3.4846 |
2.7734 |
2.3325 |
3.2299 |
4.0391 |
2.4953 |
4.2122 |
1.7792 |
| 4.3262 |
3.7957 |
2.5478 |
3.7957 |
2.3946 |
3.1828 |
4.3059 |
3.3238 |
4.5802 |
4.9975 |
| H13 |
2.1606 |
3.2710 |
3.4481 |
1.1085 |
2.7396 |
3.8569 |
3.4638 |
2.1206 |
2.4809 |
4.1674 |
3.7367 |
4.3262 |
| 1.7792 |
3.7367 |
2.5478 |
4.8496 |
4.3059 |
3.6351 |
4.5802 |
2.7618 |
2.3946 |
| H14 |
2.1932 |
3.3174 |
2.7734 |
1.1462 |
3.4846 |
3.2299 |
4.0391 |
2.3325 |
2.4953 |
4.2122 |
2.5478 |
3.7957 |
1.7792 |
| 4.3262 |
3.7957 |
4.3059 |
3.3238 |
4.5802 |
4.9975 |
2.3946 |
3.1828 |
| H15 |
2.1606 |
3.2710 |
2.7396 |
3.4481 |
1.1085 |
3.4638 |
2.1206 |
3.8569 |
2.4809 |
4.1674 |
3.7367 |
2.5478 |
3.7367 |
4.3262 |
| 1.7792 |
3.6351 |
4.5802 |
2.7618 |
2.3946 |
4.8496 |
4.3059 |
| H16 |
2.1932 |
3.3174 |
3.4846 |
2.7734 |
1.1462 |
4.0391 |
2.3325 |
3.2299 |
2.4953 |
4.2122 |
4.3262 |
3.7957 |
2.5478 |
3.7957 |
1.7792 |
| 4.5802 |
4.9975 |
2.3946 |
3.1828 |
4.3059 |
3.3238 |
| H17 |
3.2710 |
2.1606 |
2.1206 |
3.8569 |
3.4638 |
1.1085 |
2.7396 |
3.4481 |
4.1674 |
2.4809 |
2.7618 |
2.3946 |
4.8496 |
4.3059 |
3.6351 |
4.5802 |
| 1.7792 |
3.7367 |
2.5478 |
3.7367 |
4.3262 |
| H18 |
3.3174 |
2.1932 |
2.3325 |
3.2299 |
4.0391 |
1.1462 |
3.4846 |
2.7734 |
4.2122 |
2.4953 |
2.3946 |
3.1828 |
4.3059 |
3.3238 |
4.5802 |
4.9975 |
1.7792 |
| 4.3262 |
3.7957 |
2.5478 |
3.7957 |
| H19 |
3.2710 |
2.1606 |
3.8569 |
3.4638 |
2.1206 |
3.4481 |
1.1085 |
2.7396 |
4.1674 |
2.4809 |
4.8496 |
4.3059 |
3.6351 |
4.5802 |
2.7618 |
2.3946 |
3.7367 |
4.3262 |
| 1.7792 |
3.7367 |
2.5478 |
| H20 |
3.3174 |
2.1932 |
3.2299 |
4.0391 |
2.3325 |
2.7734 |
1.1462 |
3.4846 |
4.2122 |
2.4953 |
4.3059 |
3.3238 |
4.5802 |
4.9975 |
2.3946 |
3.1828 |
2.5478 |
3.7957 |
1.7792 |
| 4.3262 |
3.7957 |
| H21 |
3.2710 |
2.1606 |
3.4638 |
2.1206 |
3.8569 |
2.7396 |
3.4481 |
1.1085 |
4.1674 |
2.4809 |
3.6351 |
4.5802 |
2.7618 |
2.3946 |
4.8496 |
4.3059 |
3.7367 |
2.5478 |
3.7367 |
4.3262 |
| 1.7792 |
| H22 |
3.3174 |
2.1932 |
4.0391 |
2.3325 |
3.2299 |
3.4846 |
2.7734 |
1.1462 |
4.2122 |
2.4953 |
4.5802 |
4.9975 |
2.3946 |
3.1828 |
4.3059 |
3.3238 |
4.3262 |
3.7957 |
2.5478 |
3.7957 |
1.7792 |
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Maximum atom distance is 4.9975Å
between atoms H12 and H22.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C6 |
109.250 |
|
C1 |
C4 |
C8 |
109.250 |
|
C1 |
C5 |
C7 |
109.250 |
|
C2 |
C6 |
C3 |
109.250 |
|
C2 |
C7 |
C5 |
109.250 |
|
C2 |
C8 |
C4 |
109.250 |
|
C3 |
C1 |
C4 |
108.893 |
|
C3 |
C1 |
C5 |
108.893 |
|
C4 |
C1 |
C5 |
108.893 |
|
C6 |
C2 |
C7 |
108.893 |
|
C6 |
C2 |
C8 |
108.893 |
|
C7 |
C2 |
C8 |
108.893 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H11 |
109.139 |
|
C1 |
C3 |
H12 |
109.466 |
|
C1 |
C4 |
H13 |
109.139 |
|
C1 |
C4 |
H14 |
109.466 |
|
C1 |
C5 |
H15 |
109.139 |
|
C1 |
C5 |
H17 |
69.932 |
|
C2 |
C6 |
H17 |
109.139 |
|
C2 |
C6 |
H18 |
109.466 |
|
C2 |
C7 |
H19 |
109.139 |
|
C2 |
C7 |
H20 |
109.466 |
|
C2 |
C8 |
H21 |
109.139 |
|
C2 |
C8 |
H22 |
109.466 |
|
C3 |
C1 |
H9 |
110.043 |
|
C3 |
C6 |
H17 |
104.875 |
|
C3 |
C6 |
H18 |
119.375 |
|
C4 |
C1 |
H9 |
110.043 |
|
C4 |
C8 |
H21 |
104.875 |
|
C4 |
C8 |
H22 |
119.375 |
|
C5 |
C1 |
H9 |
110.043 |
|
C5 |
C7 |
H19 |
104.875 |
|
C5 |
C7 |
H20 |
119.375 |
|
C6 |
C2 |
H10 |
110.043 |
|
C6 |
C3 |
H11 |
104.875 |
|
C6 |
C3 |
H12 |
119.375 |
|
C7 |
C2 |
H10 |
110.043 |
|
C7 |
C5 |
H15 |
104.875 |
|
C7 |
C5 |
H16 |
119.375 |
|
C8 |
C2 |
H10 |
110.043 |
|
C8 |
C4 |
H13 |
104.875 |
|
C8 |
C4 |
H14 |
119.375 |
|
H11 |
C3 |
H12 |
104.187 |
|
H13 |
C4 |
H14 |
104.187 |
|
H15 |
C5 |
H16 |
104.187 |
|
H17 |
C6 |
H18 |
104.187 |
|
H19 |
C7 |
H20 |
104.187 |
|
H21 |
C8 |
H22 |
104.187 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.