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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
B3LYP/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 |
1.3048 |
|
0.0000 |
1.3048 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
-1.3048 |
|
0.0000 |
-1.3048 |
0.0000 |
| C3 |
-0.0326 |
1.4565 |
0.7830 |
|
1.4565 |
0.7830 |
-0.0326 |
| C4 |
1.2777 |
-0.7000 |
0.7830 |
|
-0.7000 |
0.7830 |
1.2777 |
| C5 |
-1.2451 |
-0.7565 |
0.7830 |
|
-0.7565 |
0.7830 |
-1.2451 |
| C6 |
0.0326 |
1.4565 |
-0.7830 |
|
1.4565 |
-0.7830 |
0.0326 |
| C7 |
-1.2777 |
-0.7000 |
-0.7830 |
|
-0.7000 |
-0.7830 |
-1.2777 |
| C8 |
1.2451 |
-0.7565 |
-0.7830 |
|
-0.7565 |
-0.7830 |
1.2451 |
| H9 |
0.0000 |
0.0000 |
2.4015 |
|
0.0000 |
2.4015 |
0.0000 |
| H10 |
0.0000 |
0.0000 |
-2.4015 |
|
0.0000 |
-2.4015 |
0.0000 |
| H11 |
0.8136 |
2.0139 |
1.2017 |
|
2.0139 |
1.2017 |
0.8136 |
| H12 |
-0.9525 |
1.9436 |
1.1281 |
|
1.9436 |
1.1281 |
-0.9525 |
| H13 |
1.3373 |
-1.7115 |
1.2017 |
|
-1.7115 |
1.2017 |
1.3373 |
| H14 |
2.1594 |
-0.1469 |
1.1281 |
|
-0.1469 |
1.1281 |
2.1594 |
| H15 |
-2.1509 |
-0.3024 |
1.2017 |
|
-0.3024 |
1.2017 |
-2.1509 |
| H16 |
-1.2069 |
-1.7967 |
1.1281 |
|
-1.7967 |
1.1281 |
-1.2069 |
| H17 |
-0.8136 |
2.0139 |
-1.2017 |
|
2.0139 |
-1.2017 |
-0.8136 |
| H18 |
0.9525 |
1.9436 |
-1.1281 |
|
1.9436 |
-1.1281 |
0.9525 |
| H19 |
-1.3373 |
-1.7115 |
-1.2017 |
|
-1.7115 |
-1.2017 |
-1.3373 |
| H20 |
-2.1594 |
-0.1469 |
-1.1281 |
|
-0.1469 |
-1.1281 |
-2.1594 |
| H21 |
2.1509 |
-0.3024 |
-1.2017 |
|
-0.3024 |
-1.2017 |
2.1509 |
| H22 |
1.2069 |
-1.7967 |
-1.1281 |
|
-1.7967 |
-1.1281 |
1.2069 |
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 |
| 2.6095 |
1.5475 |
1.5475 |
1.5475 |
2.5458 |
2.5458 |
2.5458 |
1.0968 |
3.7063 |
2.1745 |
2.1716 |
2.1745 |
2.1716 |
2.1745 |
2.1716 |
3.3166 |
3.2563 |
3.3166 |
3.2563 |
3.3166 |
3.2563 |
| C2 |
2.6095 |
| 2.5458 |
2.5458 |
2.5458 |
1.5475 |
1.5475 |
1.5475 |
3.7063 |
1.0968 |
3.3166 |
3.2563 |
3.3166 |
3.2563 |
3.3166 |
3.2563 |
2.1745 |
2.1716 |
2.1745 |
2.1716 |
2.1745 |
2.1716 |
| C3 |
1.5475 |
2.5458 |
| 2.5234 |
2.5234 |
1.5673 |
2.9416 |
2.9970 |
2.1777 |
3.5019 |
1.0963 |
1.0967 |
3.4768 |
2.7377 |
2.7850 |
3.4759 |
2.2044 |
2.2045 |
3.9595 |
3.2782 |
3.4351 |
3.9714 |
| C4 |
1.5475 |
2.5458 |
2.5234 |
| 2.5234 |
2.9416 |
2.9970 |
1.5673 |
2.1777 |
3.5019 |
2.7850 |
3.4759 |
1.0963 |
1.0967 |
3.4768 |
2.7377 |
3.9595 |
3.2782 |
3.4351 |
3.9714 |
2.2044 |
2.2045 |
| C5 |
1.5475 |
2.5458 |
2.5234 |
2.5234 |
| 2.9970 |
1.5673 |
2.9416 |
2.1777 |
3.5019 |
3.4768 |
2.7377 |
2.7850 |
3.4759 |
1.0963 |
1.0967 |
3.4351 |
3.9714 |
2.2044 |
2.2045 |
3.9595 |
3.2782 |
| C6 |
2.5458 |
1.5475 |
1.5673 |
2.9416 |
2.9970 |
| 2.5234 |
2.5234 |
3.5019 |
2.1777 |
2.2044 |
2.2045 |
3.9595 |
3.2782 |
3.4351 |
3.9714 |
1.0963 |
1.0967 |
3.4768 |
2.7377 |
2.7850 |
3.4759 |
| C7 |
2.5458 |
1.5475 |
2.9416 |
2.9970 |
1.5673 |
2.5234 |
| 2.5234 |
3.5019 |
2.1777 |
3.9595 |
3.2782 |
3.4351 |
3.9714 |
2.2044 |
2.2045 |
2.7850 |
3.4759 |
1.0963 |
1.0967 |
3.4768 |
2.7377 |
| C8 |
2.5458 |
1.5475 |
2.9970 |
1.5673 |
2.9416 |
2.5234 |
2.5234 |
| 3.5019 |
2.1777 |
3.4351 |
3.9714 |
2.2044 |
2.2045 |
3.9595 |
3.2782 |
3.4768 |
2.7377 |
2.7850 |
3.4759 |
1.0963 |
1.0967 |
| H9 |
1.0968 |
3.7063 |
2.1777 |
2.1777 |
2.1777 |
3.5019 |
3.5019 |
3.5019 |
| 4.8031 |
2.4814 |
2.5112 |
2.4814 |
2.5112 |
2.4814 |
2.5112 |
4.2072 |
4.1405 |
4.2072 |
4.1405 |
4.2072 |
4.1405 |
| H10 |
3.7063 |
1.0968 |
3.5019 |
3.5019 |
3.5019 |
2.1777 |
2.1777 |
2.1777 |
4.8031 |
| 4.2072 |
4.1405 |
4.2072 |
4.1405 |
4.2072 |
4.1405 |
2.4814 |
2.5112 |
2.4814 |
2.5112 |
2.4814 |
2.5112 |
| H11 |
2.1745 |
3.3166 |
1.0963 |
2.7850 |
3.4768 |
2.2044 |
3.9595 |
3.4351 |
2.4814 |
4.2072 |
| 1.7690 |
3.7621 |
2.5467 |
3.7621 |
4.3137 |
2.9024 |
2.3350 |
4.9276 |
4.3515 |
3.5958 |
4.4837 |
| H12 |
2.1716 |
3.2563 |
1.0967 |
3.4759 |
2.7377 |
2.2045 |
3.2782 |
3.9714 |
2.5112 |
4.1405 |
1.7690 |
| 4.3137 |
3.7489 |
2.5467 |
3.7489 |
2.3350 |
2.9530 |
4.3515 |
3.3041 |
4.4837 |
4.8727 |
| H13 |
2.1745 |
3.3166 |
3.4768 |
1.0963 |
2.7850 |
3.9595 |
3.4351 |
2.2044 |
2.4814 |
4.2072 |
3.7621 |
4.3137 |
| 1.7690 |
3.7621 |
2.5467 |
4.9276 |
4.3515 |
3.5958 |
4.4837 |
2.9024 |
2.3350 |
| H14 |
2.1716 |
3.2563 |
2.7377 |
1.0967 |
3.4759 |
3.2782 |
3.9714 |
2.2045 |
2.5112 |
4.1405 |
2.5467 |
3.7489 |
1.7690 |
| 4.3137 |
3.7489 |
4.3515 |
3.3041 |
4.4837 |
4.8727 |
2.3350 |
2.9530 |
| H15 |
2.1745 |
3.3166 |
2.7850 |
3.4768 |
1.0963 |
3.4351 |
2.2044 |
3.9595 |
2.4814 |
4.2072 |
3.7621 |
2.5467 |
3.7621 |
4.3137 |
| 1.7690 |
3.5958 |
4.4837 |
2.9024 |
2.3350 |
4.9276 |
4.3515 |
| H16 |
2.1716 |
3.2563 |
3.4759 |
2.7377 |
1.0967 |
3.9714 |
2.2045 |
3.2782 |
2.5112 |
4.1405 |
4.3137 |
3.7489 |
2.5467 |
3.7489 |
1.7690 |
| 4.4837 |
4.8727 |
2.3350 |
2.9530 |
4.3515 |
3.3041 |
| H17 |
3.3166 |
2.1745 |
2.2044 |
3.9595 |
3.4351 |
1.0963 |
2.7850 |
3.4768 |
4.2072 |
2.4814 |
2.9024 |
2.3350 |
4.9276 |
4.3515 |
3.5958 |
4.4837 |
| 1.7690 |
3.7621 |
2.5467 |
3.7621 |
4.3137 |
| H18 |
3.2563 |
2.1716 |
2.2045 |
3.2782 |
3.9714 |
1.0967 |
3.4759 |
2.7377 |
4.1405 |
2.5112 |
2.3350 |
2.9530 |
4.3515 |
3.3041 |
4.4837 |
4.8727 |
1.7690 |
| 4.3137 |
3.7489 |
2.5467 |
3.7489 |
| H19 |
3.3166 |
2.1745 |
3.9595 |
3.4351 |
2.2044 |
3.4768 |
1.0963 |
2.7850 |
4.2072 |
2.4814 |
4.9276 |
4.3515 |
3.5958 |
4.4837 |
2.9024 |
2.3350 |
3.7621 |
4.3137 |
| 1.7690 |
3.7621 |
2.5467 |
| H20 |
3.2563 |
2.1716 |
3.2782 |
3.9714 |
2.2045 |
2.7377 |
1.0967 |
3.4759 |
4.1405 |
2.5112 |
4.3515 |
3.3041 |
4.4837 |
4.8727 |
2.3350 |
2.9530 |
2.5467 |
3.7489 |
1.7690 |
| 4.3137 |
3.7489 |
| H21 |
3.3166 |
2.1745 |
3.4351 |
2.2044 |
3.9595 |
2.7850 |
3.4768 |
1.0963 |
4.2072 |
2.4814 |
3.5958 |
4.4837 |
2.9024 |
2.3350 |
4.9276 |
4.3515 |
3.7621 |
2.5467 |
3.7621 |
4.3137 |
| 1.7690 |
| H22 |
3.2563 |
2.1716 |
3.9714 |
2.2045 |
3.2782 |
3.4759 |
2.7377 |
1.0967 |
4.1405 |
2.5112 |
4.4837 |
4.8727 |
2.3350 |
2.9530 |
4.3515 |
3.3041 |
4.3137 |
3.7489 |
2.5467 |
3.7489 |
1.7690 |
|
Maximum atom distance is 4.9276Å
between atoms H15 and H21.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C6 |
109.635 |
|
C1 |
C4 |
C8 |
109.635 |
|
C1 |
C5 |
C7 |
109.635 |
|
C2 |
C6 |
C3 |
109.635 |
|
C2 |
C7 |
C5 |
109.635 |
|
C2 |
C8 |
C4 |
109.635 |
|
C3 |
C1 |
C4 |
109.235 |
|
C3 |
C1 |
C5 |
109.235 |
|
C4 |
C1 |
C5 |
109.235 |
|
C6 |
C2 |
C7 |
109.235 |
|
C6 |
C2 |
C8 |
109.235 |
|
C7 |
C2 |
C8 |
109.235 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H11 |
109.480 |
|
C1 |
C3 |
H12 |
109.239 |
|
C1 |
C4 |
H13 |
109.480 |
|
C1 |
C4 |
H14 |
109.239 |
|
C1 |
C5 |
H15 |
109.480 |
|
C1 |
C5 |
H17 |
72.513 |
|
C2 |
C6 |
H17 |
109.480 |
|
C2 |
C6 |
H18 |
109.239 |
|
C2 |
C7 |
H19 |
109.480 |
|
C2 |
C7 |
H20 |
109.239 |
|
C2 |
C8 |
H21 |
109.480 |
|
C2 |
C8 |
H22 |
109.239 |
|
C3 |
C1 |
H9 |
109.706 |
|
C3 |
C6 |
H17 |
110.458 |
|
C3 |
C6 |
H18 |
110.448 |
|
C4 |
C1 |
H9 |
109.706 |
|
C4 |
C8 |
H21 |
110.458 |
|
C4 |
C8 |
H22 |
110.448 |
|
C5 |
C1 |
H9 |
109.706 |
|
C5 |
C7 |
H19 |
110.458 |
|
C5 |
C7 |
H20 |
110.448 |
|
C6 |
C2 |
H10 |
109.706 |
|
C6 |
C3 |
H11 |
110.458 |
|
C6 |
C3 |
H12 |
110.448 |
|
C7 |
C2 |
H10 |
109.706 |
|
C7 |
C5 |
H15 |
110.458 |
|
C7 |
C5 |
H16 |
110.448 |
|
C8 |
C2 |
H10 |
109.706 |
|
C8 |
C4 |
H13 |
110.458 |
|
C8 |
C4 |
H14 |
110.448 |
|
H11 |
C3 |
H12 |
107.543 |
|
H13 |
C4 |
H14 |
107.543 |
|
H15 |
C5 |
H16 |
107.543 |
|
H17 |
C6 |
H18 |
107.543 |
|
H19 |
C7 |
H20 |
107.543 |
|
H21 |
C8 |
H22 |
107.543 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.