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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/TZVP
Point group is D3
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
1.2929 |
|
1.2929 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
-1.2929 |
|
-1.2929 |
0.0000 |
0.0000 |
| C3 |
-0.1378 |
1.4306 |
0.7613 |
|
0.7613 |
-1.0269 |
1.0056 |
| C4 |
1.3079 |
-0.5960 |
0.7613 |
|
0.7613 |
1.3843 |
0.3866 |
| C5 |
-1.1701 |
-0.8346 |
0.7613 |
|
0.7613 |
-0.3574 |
-1.3921 |
| C6 |
0.1378 |
1.4306 |
-0.7613 |
|
-0.7613 |
-0.8161 |
1.1831 |
| C7 |
-1.3079 |
-0.5960 |
-0.7613 |
|
-0.7613 |
-0.6165 |
-1.2983 |
| C8 |
1.1701 |
-0.8346 |
-0.7613 |
|
-0.7613 |
1.4326 |
0.1153 |
| H9 |
0.0000 |
0.0000 |
2.3856 |
|
2.3856 |
0.0000 |
0.0000 |
| H10 |
0.0000 |
0.0000 |
-2.3856 |
|
-2.3856 |
0.0000 |
0.0000 |
| H11 |
0.5550 |
2.0982 |
1.2797 |
|
1.2797 |
-0.9270 |
1.9624 |
| H12 |
-1.1478 |
1.7969 |
0.9675 |
|
0.9675 |
-2.0355 |
0.6351 |
| H13 |
1.5396 |
-1.5297 |
1.2797 |
|
1.2797 |
2.1630 |
-0.1784 |
| H14 |
2.1301 |
0.0956 |
0.9675 |
|
0.9675 |
1.5677 |
1.4452 |
| H15 |
-2.0946 |
-0.5685 |
1.2797 |
|
1.2797 |
-1.2360 |
-1.7840 |
| H16 |
-0.9823 |
-1.8925 |
0.9675 |
|
0.9675 |
0.4677 |
-2.0803 |
| H17 |
-0.5550 |
2.0982 |
-1.2797 |
|
-1.2797 |
-1.7760 |
1.2474 |
| H18 |
1.1478 |
1.7969 |
-0.9675 |
|
-0.9675 |
-0.2795 |
2.1138 |
| H19 |
-1.5396 |
-1.5297 |
-1.2797 |
|
-1.2797 |
-0.1923 |
-2.1618 |
| H20 |
-2.1301 |
0.0956 |
-0.9675 |
|
-0.9675 |
-1.6909 |
-1.2990 |
| H21 |
2.0946 |
-0.5685 |
-1.2797 |
|
-1.2797 |
1.9683 |
0.9144 |
| H22 |
0.9823 |
-1.8925 |
-0.9675 |
|
-0.9675 |
1.9704 |
-0.8149 |
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 |
| 2.5858 |
1.5324 |
1.5324 |
1.5324 |
2.5071 |
2.5071 |
2.5071 |
1.0927 |
3.6785 |
2.1704 |
2.1569 |
2.1704 |
2.1569 |
2.1704 |
2.1569 |
3.3658 |
3.1074 |
3.3658 |
3.1074 |
3.3658 |
3.1074 |
| C2 |
2.5858 |
| 2.5071 |
2.5071 |
2.5071 |
1.5324 |
1.5324 |
1.5324 |
3.6785 |
1.0927 |
3.3658 |
3.1074 |
3.3658 |
3.1074 |
3.3658 |
3.1074 |
2.1704 |
2.1569 |
2.1704 |
2.1569 |
2.1704 |
2.1569 |
| C3 |
1.5324 |
2.5071 |
| 2.4894 |
2.4894 |
1.5473 |
2.7919 |
3.0266 |
2.1689 |
3.4596 |
1.0928 |
1.0940 |
3.4418 |
2.6397 |
2.8450 |
3.4350 |
2.1875 |
2.1853 |
3.8593 |
2.9564 |
3.6256 |
3.9098 |
| C4 |
1.5324 |
2.5071 |
2.4894 |
| 2.4894 |
2.7919 |
3.0266 |
1.5473 |
2.1689 |
3.4596 |
2.8450 |
3.4350 |
1.0928 |
1.0940 |
3.4418 |
2.6397 |
3.8593 |
2.9564 |
3.6256 |
3.9098 |
2.1875 |
2.1853 |
| C5 |
1.5324 |
2.5071 |
2.4894 |
2.4894 |
| 3.0266 |
1.5473 |
2.7919 |
2.1689 |
3.4596 |
3.4418 |
2.6397 |
2.8450 |
3.4350 |
1.0928 |
1.0940 |
3.6256 |
3.9098 |
2.1875 |
2.1853 |
3.8593 |
2.9564 |
| C6 |
2.5071 |
1.5324 |
1.5473 |
2.7919 |
3.0266 |
| 2.4894 |
2.4894 |
3.4596 |
2.1689 |
2.1875 |
2.1853 |
3.8593 |
2.9564 |
3.6256 |
3.9098 |
1.0928 |
1.0940 |
3.4418 |
2.6397 |
2.8450 |
3.4350 |
| C7 |
2.5071 |
1.5324 |
2.7919 |
3.0266 |
1.5473 |
2.4894 |
| 2.4894 |
3.4596 |
2.1689 |
3.8593 |
2.9564 |
3.6256 |
3.9098 |
2.1875 |
2.1853 |
2.8450 |
3.4350 |
1.0928 |
1.0940 |
3.4418 |
2.6397 |
| C8 |
2.5071 |
1.5324 |
3.0266 |
1.5473 |
2.7919 |
2.4894 |
2.4894 |
| 3.4596 |
2.1689 |
3.6256 |
3.9098 |
2.1875 |
2.1853 |
3.8593 |
2.9564 |
3.4418 |
2.6397 |
2.8450 |
3.4350 |
1.0928 |
1.0940 |
| H9 |
1.0927 |
3.6785 |
2.1689 |
2.1689 |
2.1689 |
3.4596 |
3.4596 |
3.4596 |
| 4.7712 |
2.4359 |
2.5607 |
2.4359 |
2.5607 |
2.4359 |
2.5607 |
4.2596 |
3.9737 |
4.2596 |
3.9737 |
4.2596 |
3.9737 |
| H10 |
3.6785 |
1.0927 |
3.4596 |
3.4596 |
3.4596 |
2.1689 |
2.1689 |
2.1689 |
4.7712 |
| 4.2596 |
3.9737 |
4.2596 |
3.9737 |
4.2596 |
3.9737 |
2.4359 |
2.5607 |
2.4359 |
2.5607 |
2.4359 |
2.5607 |
| H11 |
2.1704 |
3.3658 |
1.0928 |
2.8450 |
3.4418 |
2.1875 |
3.8593 |
3.6256 |
2.4359 |
4.2596 |
| 1.7572 |
3.7591 |
2.5668 |
3.7591 |
4.2879 |
2.7897 |
2.3435 |
4.9090 |
4.0336 |
4.0039 |
4.5998 |
| H12 |
2.1569 |
3.1074 |
1.0940 |
3.4350 |
2.6397 |
2.1853 |
2.9564 |
3.9098 |
2.5607 |
3.9737 |
1.7572 |
| 4.2879 |
3.6931 |
2.5668 |
3.6931 |
2.3435 |
3.0024 |
4.0336 |
2.7575 |
4.5998 |
4.6791 |
| H13 |
2.1704 |
3.3658 |
3.4418 |
1.0928 |
2.8450 |
3.8593 |
3.6256 |
2.1875 |
2.4359 |
4.2596 |
3.7591 |
4.2879 |
| 1.7572 |
3.7591 |
2.5668 |
4.9090 |
4.0336 |
4.0039 |
4.5998 |
2.7897 |
2.3435 |
| H14 |
2.1569 |
3.1074 |
2.6397 |
1.0940 |
3.4350 |
2.9564 |
3.9098 |
2.1853 |
2.5607 |
3.9737 |
2.5668 |
3.6931 |
1.7572 |
| 4.2879 |
3.6931 |
4.0336 |
2.7575 |
4.5998 |
4.6791 |
2.3435 |
3.0024 |
| H15 |
2.1704 |
3.3658 |
2.8450 |
3.4418 |
1.0928 |
3.6256 |
2.1875 |
3.8593 |
2.4359 |
4.2596 |
3.7591 |
2.5668 |
3.7591 |
4.2879 |
| 1.7572 |
4.0039 |
4.5998 |
2.7897 |
2.3435 |
4.9090 |
4.0336 |
| H16 |
2.1569 |
3.1074 |
3.4350 |
2.6397 |
1.0940 |
3.9098 |
2.1853 |
2.9564 |
2.5607 |
3.9737 |
4.2879 |
3.6931 |
2.5668 |
3.6931 |
1.7572 |
| 4.5998 |
4.6791 |
2.3435 |
3.0024 |
4.0336 |
2.7575 |
| H17 |
3.3658 |
2.1704 |
2.1875 |
3.8593 |
3.6256 |
1.0928 |
2.8450 |
3.4418 |
4.2596 |
2.4359 |
2.7897 |
2.3435 |
4.9090 |
4.0336 |
4.0039 |
4.5998 |
| 1.7572 |
3.7591 |
2.5668 |
3.7591 |
4.2879 |
| H18 |
3.1074 |
2.1569 |
2.1853 |
2.9564 |
3.9098 |
1.0940 |
3.4350 |
2.6397 |
3.9737 |
2.5607 |
2.3435 |
3.0024 |
4.0336 |
2.7575 |
4.5998 |
4.6791 |
1.7572 |
| 4.2879 |
3.6931 |
2.5668 |
3.6931 |
| H19 |
3.3658 |
2.1704 |
3.8593 |
3.6256 |
2.1875 |
3.4418 |
1.0928 |
2.8450 |
4.2596 |
2.4359 |
4.9090 |
4.0336 |
4.0039 |
4.5998 |
2.7897 |
2.3435 |
3.7591 |
4.2879 |
| 1.7572 |
3.7591 |
2.5668 |
| H20 |
3.1074 |
2.1569 |
2.9564 |
3.9098 |
2.1853 |
2.6397 |
1.0940 |
3.4350 |
3.9737 |
2.5607 |
4.0336 |
2.7575 |
4.5998 |
4.6791 |
2.3435 |
3.0024 |
2.5668 |
3.6931 |
1.7572 |
| 4.2879 |
3.6931 |
| H21 |
3.3658 |
2.1704 |
3.6256 |
2.1875 |
3.8593 |
2.8450 |
3.4418 |
1.0928 |
4.2596 |
2.4359 |
4.0039 |
4.5998 |
2.7897 |
2.3435 |
4.9090 |
4.0336 |
3.7591 |
2.5668 |
3.7591 |
4.2879 |
| 1.7572 |
| H22 |
3.1074 |
2.1569 |
3.9098 |
2.1853 |
2.9564 |
3.4350 |
2.6397 |
1.0940 |
3.9737 |
2.5607 |
4.5998 |
4.6791 |
2.3435 |
3.0024 |
4.0336 |
2.7575 |
4.2879 |
3.6931 |
2.5668 |
3.6931 |
1.7572 |
|
Maximum atom distance is 4.9090Å
between atoms H15 and H21.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C6 |
108.988 |
|
C1 |
C4 |
C8 |
108.988 |
|
C1 |
C5 |
C7 |
108.988 |
|
C2 |
C6 |
C3 |
108.988 |
|
C2 |
C7 |
C5 |
108.988 |
|
C2 |
C8 |
C4 |
108.988 |
|
C3 |
C1 |
C4 |
108.630 |
|
C3 |
C1 |
C5 |
108.630 |
|
C4 |
C1 |
C5 |
108.630 |
|
C6 |
C2 |
C7 |
108.630 |
|
C6 |
C2 |
C8 |
108.630 |
|
C7 |
C2 |
C8 |
108.630 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H11 |
110.407 |
|
C1 |
C3 |
H12 |
109.278 |
|
C1 |
C4 |
H13 |
110.407 |
|
C1 |
C4 |
H14 |
109.278 |
|
C1 |
C5 |
H15 |
110.407 |
|
C1 |
C5 |
H17 |
67.987 |
|
C2 |
C6 |
H17 |
110.407 |
|
C2 |
C6 |
H18 |
109.278 |
|
C2 |
C7 |
H19 |
110.407 |
|
C2 |
C7 |
H20 |
109.278 |
|
C2 |
C8 |
H21 |
110.407 |
|
C2 |
C8 |
H22 |
109.278 |
|
C3 |
C1 |
H9 |
110.300 |
|
C3 |
C6 |
H17 |
110.725 |
|
C3 |
C6 |
H18 |
110.484 |
|
C4 |
C1 |
H9 |
110.300 |
|
C4 |
C8 |
H21 |
110.725 |
|
C4 |
C8 |
H22 |
110.484 |
|
C5 |
C1 |
H9 |
110.300 |
|
C5 |
C7 |
H19 |
110.725 |
|
C5 |
C7 |
H20 |
110.484 |
|
C6 |
C2 |
H10 |
110.300 |
|
C6 |
C3 |
H11 |
110.725 |
|
C6 |
C3 |
H12 |
110.484 |
|
C7 |
C2 |
H10 |
110.300 |
|
C7 |
C5 |
H15 |
110.725 |
|
C7 |
C5 |
H16 |
110.484 |
|
C8 |
C2 |
H10 |
110.300 |
|
C8 |
C4 |
H13 |
110.725 |
|
C8 |
C4 |
H14 |
110.484 |
|
H11 |
C3 |
H12 |
106.938 |
|
H13 |
C4 |
H14 |
106.938 |
|
H15 |
C5 |
H16 |
106.938 |
|
H17 |
C6 |
H18 |
106.938 |
|
H19 |
C7 |
H20 |
106.938 |
|
H21 |
C8 |
H22 |
106.938 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.