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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
BLYP/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 |
1.3147 |
|
1.3147 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
-1.3147 |
|
-1.3147 |
0.0000 |
-0.0000 |
| C3 |
-0.0261 |
1.4690 |
0.7897 |
|
0.7897 |
-1.4690 |
0.0261 |
| C4 |
1.2852 |
-0.7119 |
0.7897 |
|
0.7897 |
0.7119 |
-1.2852 |
| C5 |
-1.2591 |
-0.7571 |
0.7897 |
|
0.7897 |
0.7571 |
1.2591 |
| C6 |
0.0261 |
1.4690 |
-0.7897 |
|
-0.7897 |
-1.4690 |
-0.0261 |
| C7 |
-1.2852 |
-0.7119 |
-0.7897 |
|
-0.7897 |
0.7119 |
1.2852 |
| C8 |
1.2591 |
-0.7571 |
-0.7897 |
|
-0.7897 |
0.7571 |
-1.2591 |
| H9 |
0.0000 |
0.0000 |
2.4191 |
|
2.4191 |
0.0000 |
0.0000 |
| H10 |
0.0000 |
0.0000 |
-2.4191 |
|
-2.4191 |
0.0000 |
-0.0000 |
| H11 |
0.8341 |
2.0226 |
1.2041 |
|
1.2041 |
-2.0226 |
-0.8341 |
| H12 |
-0.9457 |
1.9659 |
1.1449 |
|
1.1449 |
-1.9659 |
0.9457 |
| H13 |
1.3346 |
-1.7336 |
1.2041 |
|
1.2041 |
1.7336 |
-1.3346 |
| H14 |
2.1754 |
-0.1640 |
1.1449 |
|
1.1449 |
0.1640 |
-2.1754 |
| H15 |
-2.1687 |
-0.2890 |
1.2041 |
|
1.2041 |
0.2890 |
2.1687 |
| H16 |
-1.2297 |
-1.8020 |
1.1449 |
|
1.1449 |
1.8020 |
1.2297 |
| H17 |
-0.8341 |
2.0226 |
-1.2041 |
|
-1.2041 |
-2.0226 |
0.8341 |
| H18 |
0.9457 |
1.9659 |
-1.1449 |
|
-1.1449 |
-1.9659 |
-0.9457 |
| H19 |
-1.3346 |
-1.7336 |
-1.2041 |
|
-1.2041 |
1.7336 |
1.3346 |
| H20 |
-2.1754 |
-0.1640 |
-1.1449 |
|
-1.1449 |
0.1640 |
2.1754 |
| H21 |
2.1687 |
-0.2890 |
-1.2041 |
|
-1.2041 |
0.2890 |
-2.1687 |
| H22 |
1.2297 |
-1.8020 |
-1.1449 |
|
-1.1449 |
1.8020 |
-1.2297 |
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 |
| 2.6295 |
1.5602 |
1.5602 |
1.5602 |
2.5666 |
2.5666 |
2.5666 |
1.1043 |
3.7338 |
2.1906 |
2.1882 |
2.1906 |
2.1882 |
2.1906 |
2.1882 |
3.3363 |
3.2877 |
3.3363 |
3.2877 |
3.3363 |
3.2877 |
| C2 |
2.6295 |
| 2.5666 |
2.5666 |
2.5666 |
1.5602 |
1.5602 |
1.5602 |
3.7338 |
1.1043 |
3.3363 |
3.2877 |
3.3363 |
3.2877 |
3.3363 |
3.2877 |
2.1906 |
2.1882 |
2.1906 |
2.1882 |
2.1906 |
2.1882 |
| C3 |
1.5602 |
2.5666 |
| 2.5447 |
2.5447 |
1.5803 |
2.9726 |
3.0170 |
2.1939 |
3.5292 |
1.1037 |
1.1040 |
3.5043 |
2.7639 |
2.8022 |
3.5034 |
2.2214 |
2.2213 |
3.9930 |
3.3209 |
3.4471 |
4.0024 |
| C4 |
1.5602 |
2.5666 |
2.5447 |
| 2.5447 |
2.9726 |
3.0170 |
1.5803 |
2.1939 |
3.5292 |
2.8022 |
3.5034 |
1.1037 |
1.1040 |
3.5043 |
2.7639 |
3.9930 |
3.3209 |
3.4471 |
4.0024 |
2.2214 |
2.2213 |
| C5 |
1.5602 |
2.5666 |
2.5447 |
2.5447 |
| 3.0170 |
1.5803 |
2.9726 |
2.1939 |
3.5292 |
3.5043 |
2.7639 |
2.8022 |
3.5034 |
1.1037 |
1.1040 |
3.4471 |
4.0024 |
2.2214 |
2.2213 |
3.9930 |
3.3209 |
| C6 |
2.5666 |
1.5602 |
1.5803 |
2.9726 |
3.0170 |
| 2.5447 |
2.5447 |
3.5292 |
2.1939 |
2.2214 |
2.2213 |
3.9930 |
3.3209 |
3.4471 |
4.0024 |
1.1037 |
1.1040 |
3.5043 |
2.7639 |
2.8022 |
3.5034 |
| C7 |
2.5666 |
1.5602 |
2.9726 |
3.0170 |
1.5803 |
2.5447 |
| 2.5447 |
3.5292 |
2.1939 |
3.9930 |
3.3209 |
3.4471 |
4.0024 |
2.2214 |
2.2213 |
2.8022 |
3.5034 |
1.1037 |
1.1040 |
3.5043 |
2.7639 |
| C8 |
2.5666 |
1.5602 |
3.0170 |
1.5803 |
2.9726 |
2.5447 |
2.5447 |
| 3.5292 |
2.1939 |
3.4471 |
4.0024 |
2.2214 |
2.2213 |
3.9930 |
3.3209 |
3.5043 |
2.7639 |
2.8022 |
3.5034 |
1.1037 |
1.1040 |
| H9 |
1.1043 |
3.7338 |
2.1939 |
2.1939 |
2.1939 |
3.5292 |
3.5292 |
3.5292 |
| 4.8382 |
2.5026 |
2.5264 |
2.5026 |
2.5264 |
2.5026 |
2.5264 |
4.2325 |
4.1787 |
4.2325 |
4.1787 |
4.2325 |
4.1787 |
| H10 |
3.7338 |
1.1043 |
3.5292 |
3.5292 |
3.5292 |
2.1939 |
2.1939 |
2.1939 |
4.8382 |
| 4.2325 |
4.1787 |
4.2325 |
4.1787 |
4.2325 |
4.1787 |
2.5026 |
2.5264 |
2.5026 |
2.5264 |
2.5026 |
2.5264 |
| H11 |
2.1906 |
3.3363 |
1.1037 |
2.8022 |
3.5043 |
2.2214 |
3.9930 |
3.4471 |
2.5026 |
4.2325 |
| 1.7817 |
3.7894 |
2.5659 |
3.7894 |
4.3463 |
2.9295 |
2.3523 |
4.9610 |
4.3995 |
3.5949 |
4.5057 |
| H12 |
2.1882 |
3.2877 |
1.1040 |
3.5034 |
2.7639 |
2.2213 |
3.3209 |
4.0024 |
2.5264 |
4.1787 |
1.7817 |
| 4.3463 |
3.7786 |
2.5659 |
3.7786 |
2.3523 |
2.9699 |
4.3995 |
3.3603 |
4.5057 |
4.9166 |
| H13 |
2.1906 |
3.3363 |
3.5043 |
1.1037 |
2.8022 |
3.9930 |
3.4471 |
2.2214 |
2.5026 |
4.2325 |
3.7894 |
4.3463 |
| 1.7817 |
3.7894 |
2.5659 |
4.9610 |
4.3995 |
3.5949 |
4.5057 |
2.9295 |
2.3523 |
| H14 |
2.1882 |
3.2877 |
2.7639 |
1.1040 |
3.5034 |
3.3209 |
4.0024 |
2.2213 |
2.5264 |
4.1787 |
2.5659 |
3.7786 |
1.7817 |
| 4.3463 |
3.7786 |
4.3995 |
3.3603 |
4.5057 |
4.9166 |
2.3523 |
2.9699 |
| H15 |
2.1906 |
3.3363 |
2.8022 |
3.5043 |
1.1037 |
3.4471 |
2.2214 |
3.9930 |
2.5026 |
4.2325 |
3.7894 |
2.5659 |
3.7894 |
4.3463 |
| 1.7817 |
3.5949 |
4.5057 |
2.9295 |
2.3523 |
4.9610 |
4.3995 |
| H16 |
2.1882 |
3.2877 |
3.5034 |
2.7639 |
1.1040 |
4.0024 |
2.2213 |
3.3209 |
2.5264 |
4.1787 |
4.3463 |
3.7786 |
2.5659 |
3.7786 |
1.7817 |
| 4.5057 |
4.9166 |
2.3523 |
2.9699 |
4.3995 |
3.3603 |
| H17 |
3.3363 |
2.1906 |
2.2214 |
3.9930 |
3.4471 |
1.1037 |
2.8022 |
3.5043 |
4.2325 |
2.5026 |
2.9295 |
2.3523 |
4.9610 |
4.3995 |
3.5949 |
4.5057 |
| 1.7817 |
3.7894 |
2.5659 |
3.7894 |
4.3463 |
| H18 |
3.2877 |
2.1882 |
2.2213 |
3.3209 |
4.0024 |
1.1040 |
3.5034 |
2.7639 |
4.1787 |
2.5264 |
2.3523 |
2.9699 |
4.3995 |
3.3603 |
4.5057 |
4.9166 |
1.7817 |
| 4.3463 |
3.7786 |
2.5659 |
3.7786 |
| H19 |
3.3363 |
2.1906 |
3.9930 |
3.4471 |
2.2214 |
3.5043 |
1.1037 |
2.8022 |
4.2325 |
2.5026 |
4.9610 |
4.3995 |
3.5949 |
4.5057 |
2.9295 |
2.3523 |
3.7894 |
4.3463 |
| 1.7817 |
3.7894 |
2.5659 |
| H20 |
3.2877 |
2.1882 |
3.3209 |
4.0024 |
2.2213 |
2.7639 |
1.1040 |
3.5034 |
4.1787 |
2.5264 |
4.3995 |
3.3603 |
4.5057 |
4.9166 |
2.3523 |
2.9699 |
2.5659 |
3.7786 |
1.7817 |
| 4.3463 |
3.7786 |
| H21 |
3.3363 |
2.1906 |
3.4471 |
2.2214 |
3.9930 |
2.8022 |
3.5043 |
1.1037 |
4.2325 |
2.5026 |
3.5949 |
4.5057 |
2.9295 |
2.3523 |
4.9610 |
4.3995 |
3.7894 |
2.5659 |
3.7894 |
4.3463 |
| 1.7817 |
| H22 |
3.2877 |
2.1882 |
4.0024 |
2.2213 |
3.3209 |
3.5034 |
2.7639 |
1.1040 |
4.1787 |
2.5264 |
4.5057 |
4.9166 |
2.3523 |
2.9699 |
4.3995 |
3.3603 |
4.3463 |
3.7786 |
2.5659 |
3.7786 |
1.7817 |
|
Maximum atom distance is 4.9610Å
between atoms H11 and H19.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C6 |
109.618 |
|
C1 |
C4 |
C8 |
109.618 |
|
C1 |
C5 |
C7 |
109.618 |
|
C2 |
C6 |
C3 |
109.618 |
|
C2 |
C7 |
C5 |
109.618 |
|
C2 |
C8 |
C4 |
109.618 |
|
C3 |
C1 |
C4 |
109.279 |
|
C3 |
C1 |
C5 |
109.278 |
|
C4 |
C1 |
C5 |
109.278 |
|
C6 |
C2 |
C7 |
109.279 |
|
C6 |
C2 |
C8 |
109.278 |
|
C7 |
C2 |
C8 |
109.278 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H11 |
109.444 |
|
C1 |
C3 |
H12 |
109.241 |
|
C1 |
C4 |
H13 |
109.445 |
|
C1 |
C4 |
H14 |
109.241 |
|
C1 |
C5 |
H15 |
109.444 |
|
C1 |
C5 |
H17 |
72.771 |
|
C2 |
C6 |
H17 |
109.444 |
|
C2 |
C6 |
H18 |
109.241 |
|
C2 |
C7 |
H19 |
109.445 |
|
C2 |
C7 |
H20 |
109.241 |
|
C2 |
C8 |
H21 |
109.444 |
|
C2 |
C8 |
H22 |
109.241 |
|
C3 |
C1 |
H9 |
109.663 |
|
C3 |
C6 |
H17 |
110.453 |
|
C3 |
C6 |
H18 |
110.431 |
|
C4 |
C1 |
H9 |
109.663 |
|
C4 |
C8 |
H21 |
110.453 |
|
C4 |
C8 |
H22 |
110.431 |
|
C5 |
C1 |
H9 |
109.663 |
|
C5 |
C7 |
H19 |
110.453 |
|
C5 |
C7 |
H20 |
110.431 |
|
C6 |
C2 |
H10 |
109.663 |
|
C6 |
C3 |
H11 |
110.453 |
|
C6 |
C3 |
H12 |
110.431 |
|
C7 |
C2 |
H10 |
109.663 |
|
C7 |
C5 |
H15 |
110.453 |
|
C7 |
C5 |
H16 |
110.431 |
|
C8 |
C2 |
H10 |
109.663 |
|
C8 |
C4 |
H13 |
110.453 |
|
C8 |
C4 |
H14 |
110.431 |
|
H11 |
C3 |
H12 |
107.617 |
|
H13 |
C4 |
H14 |
107.617 |
|
H15 |
C5 |
H16 |
107.617 |
|
H17 |
C6 |
H18 |
107.617 |
|
H19 |
C7 |
H20 |
107.617 |
|
H21 |
C8 |
H22 |
107.617 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.