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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
HSEh1PBE/6-31G*
Point group is D3
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
1.2922 |
|
1.2922 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
-1.2922 |
|
-1.2922 |
0.0000 |
0.0000 |
| C3 |
-0.0445 |
1.4421 |
0.7733 |
|
0.7733 |
1.4415 |
-0.0616 |
| C4 |
1.2711 |
-0.6826 |
0.7733 |
|
0.7733 |
-0.6674 |
1.2791 |
| C5 |
-1.2267 |
-0.7596 |
0.7733 |
|
0.7733 |
-0.7741 |
-1.2176 |
| C6 |
0.0445 |
1.4421 |
-0.7733 |
|
-0.7733 |
1.4425 |
0.0274 |
| C7 |
-1.2711 |
-0.6826 |
-0.7733 |
|
-0.7733 |
-0.6976 |
-1.2630 |
| C8 |
1.2267 |
-0.7596 |
-0.7733 |
|
-0.7733 |
-0.7450 |
1.2356 |
| H9 |
0.0000 |
0.0000 |
2.3894 |
|
2.3894 |
0.0000 |
0.0000 |
| H10 |
0.0000 |
0.0000 |
-2.3894 |
|
-2.3894 |
0.0000 |
0.0000 |
| H11 |
0.7790 |
2.0197 |
1.2108 |
|
1.2108 |
2.0288 |
0.7550 |
| H12 |
-0.9727 |
1.9212 |
1.1094 |
|
1.1094 |
1.9095 |
-0.9954 |
| H13 |
1.3596 |
-1.6845 |
1.2108 |
|
1.2108 |
-1.6683 |
1.3795 |
| H14 |
2.1502 |
-0.1182 |
1.1094 |
|
1.1094 |
-0.0927 |
2.1514 |
| H15 |
-2.1387 |
-0.3352 |
1.2108 |
|
1.2108 |
-0.3605 |
-2.1345 |
| H16 |
-1.1775 |
-1.8030 |
1.1094 |
|
1.1094 |
-1.8168 |
-1.1560 |
| H17 |
-0.7790 |
2.0197 |
-1.2108 |
|
-1.2108 |
2.0103 |
-0.8029 |
| H18 |
0.9727 |
1.9212 |
-1.1094 |
|
-1.1094 |
1.9326 |
0.9499 |
| H19 |
-1.3596 |
-1.6845 |
-1.2108 |
|
-1.2108 |
-1.7005 |
-1.3395 |
| H20 |
-2.1502 |
-0.1182 |
-1.1094 |
|
-1.1094 |
-0.1437 |
-2.1486 |
| H21 |
2.1387 |
-0.3352 |
-1.2108 |
|
-1.2108 |
-0.3098 |
2.1425 |
| H22 |
1.1775 |
-1.8030 |
-1.1094 |
|
-1.1094 |
-1.7889 |
1.1988 |
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 |
| 2.5843 |
1.5333 |
1.5333 |
1.5333 |
2.5195 |
2.5195 |
2.5195 |
1.0972 |
3.6815 |
2.1663 |
2.1612 |
2.1663 |
2.1612 |
2.1663 |
2.1612 |
3.3092 |
3.2256 |
3.3092 |
3.2256 |
3.3092 |
3.2256 |
| C2 |
2.5843 |
| 2.5195 |
2.5195 |
2.5195 |
1.5333 |
1.5333 |
1.5333 |
3.6815 |
1.0972 |
3.3092 |
3.2256 |
3.3092 |
3.2256 |
3.3092 |
3.2256 |
2.1663 |
2.1612 |
2.1663 |
2.1612 |
2.1663 |
2.1612 |
| C3 |
1.5333 |
2.5195 |
| 2.4990 |
2.4990 |
1.5491 |
2.9002 |
2.9758 |
2.1664 |
3.4762 |
1.0969 |
1.0973 |
3.4552 |
2.7137 |
2.7813 |
3.4536 |
2.1931 |
2.1929 |
3.9296 |
3.2270 |
3.4440 |
3.9457 |
| C4 |
1.5333 |
2.5195 |
2.4990 |
| 2.4990 |
2.9002 |
2.9758 |
1.5491 |
2.1664 |
3.4762 |
2.7813 |
3.4536 |
1.0969 |
1.0973 |
3.4552 |
2.7137 |
3.9296 |
3.2270 |
3.4440 |
3.9457 |
2.1931 |
2.1929 |
| C5 |
1.5333 |
2.5195 |
2.4990 |
2.4990 |
| 2.9758 |
1.5491 |
2.9002 |
2.1664 |
3.4762 |
3.4552 |
2.7137 |
2.7813 |
3.4536 |
1.0969 |
1.0973 |
3.4440 |
3.9457 |
2.1931 |
2.1929 |
3.9296 |
3.2270 |
| C6 |
2.5195 |
1.5333 |
1.5491 |
2.9002 |
2.9758 |
| 2.4990 |
2.4990 |
3.4762 |
2.1664 |
2.1931 |
2.1929 |
3.9296 |
3.2270 |
3.4440 |
3.9457 |
1.0969 |
1.0973 |
3.4552 |
2.7137 |
2.7813 |
3.4536 |
| C7 |
2.5195 |
1.5333 |
2.9002 |
2.9758 |
1.5491 |
2.4990 |
| 2.4990 |
3.4762 |
2.1664 |
3.9296 |
3.2270 |
3.4440 |
3.9457 |
2.1931 |
2.1929 |
2.7813 |
3.4536 |
1.0969 |
1.0973 |
3.4552 |
2.7137 |
| C8 |
2.5195 |
1.5333 |
2.9758 |
1.5491 |
2.9002 |
2.4990 |
2.4990 |
| 3.4762 |
2.1664 |
3.4440 |
3.9457 |
2.1931 |
2.1929 |
3.9296 |
3.2270 |
3.4552 |
2.7137 |
2.7813 |
3.4536 |
1.0969 |
1.0973 |
| H9 |
1.0972 |
3.6815 |
2.1664 |
2.1664 |
2.1664 |
3.4762 |
3.4762 |
3.4762 |
| 4.7787 |
2.4648 |
2.5051 |
2.4648 |
2.5051 |
2.4648 |
2.5051 |
4.2009 |
4.1084 |
4.2009 |
4.1084 |
4.2009 |
4.1084 |
| H10 |
3.6815 |
1.0972 |
3.4762 |
3.4762 |
3.4762 |
2.1664 |
2.1664 |
2.1664 |
4.7787 |
| 4.2009 |
4.1084 |
4.2009 |
4.1084 |
4.2009 |
4.1084 |
2.4648 |
2.5051 |
2.4648 |
2.5051 |
2.4648 |
2.5051 |
| H11 |
2.1663 |
3.3092 |
1.0969 |
2.7813 |
3.4552 |
2.1931 |
3.9296 |
3.4440 |
2.4648 |
4.2009 |
| 1.7574 |
3.7495 |
2.5419 |
3.7495 |
4.2955 |
2.8795 |
2.3303 |
4.9152 |
4.3051 |
3.6412 |
4.4895 |
| H12 |
2.1612 |
3.2256 |
1.0973 |
3.4536 |
2.7137 |
2.1929 |
3.2270 |
3.9457 |
2.5051 |
4.1084 |
1.7574 |
| 4.2955 |
3.7298 |
2.5419 |
3.7298 |
2.3303 |
2.9509 |
4.3051 |
3.2356 |
4.4895 |
4.8390 |
| H13 |
2.1663 |
3.3092 |
3.4552 |
1.0969 |
2.7813 |
3.9296 |
3.4440 |
2.1931 |
2.4648 |
4.2009 |
3.7495 |
4.2955 |
| 1.7574 |
3.7495 |
2.5419 |
4.9152 |
4.3051 |
3.6412 |
4.4895 |
2.8795 |
2.3303 |
| H14 |
2.1612 |
3.2256 |
2.7137 |
1.0973 |
3.4536 |
3.2270 |
3.9457 |
2.1929 |
2.5051 |
4.1084 |
2.5419 |
3.7298 |
1.7574 |
| 4.2955 |
3.7298 |
4.3051 |
3.2356 |
4.4895 |
4.8390 |
2.3303 |
2.9509 |
| H15 |
2.1663 |
3.3092 |
2.7813 |
3.4552 |
1.0969 |
3.4440 |
2.1931 |
3.9296 |
2.4648 |
4.2009 |
3.7495 |
2.5419 |
3.7495 |
4.2955 |
| 1.7574 |
3.6412 |
4.4895 |
2.8795 |
2.3303 |
4.9152 |
4.3051 |
| H16 |
2.1612 |
3.2256 |
3.4536 |
2.7137 |
1.0973 |
3.9457 |
2.1929 |
3.2270 |
2.5051 |
4.1084 |
4.2955 |
3.7298 |
2.5419 |
3.7298 |
1.7574 |
| 4.4895 |
4.8390 |
2.3303 |
2.9509 |
4.3051 |
3.2356 |
| H17 |
3.3092 |
2.1663 |
2.1931 |
3.9296 |
3.4440 |
1.0969 |
2.7813 |
3.4552 |
4.2009 |
2.4648 |
2.8795 |
2.3303 |
4.9152 |
4.3051 |
3.6412 |
4.4895 |
| 1.7574 |
3.7495 |
2.5419 |
3.7495 |
4.2955 |
| H18 |
3.2256 |
2.1612 |
2.1929 |
3.2270 |
3.9457 |
1.0973 |
3.4536 |
2.7137 |
4.1084 |
2.5051 |
2.3303 |
2.9509 |
4.3051 |
3.2356 |
4.4895 |
4.8390 |
1.7574 |
| 4.2955 |
3.7298 |
2.5419 |
3.7298 |
| H19 |
3.3092 |
2.1663 |
3.9296 |
3.4440 |
2.1931 |
3.4552 |
1.0969 |
2.7813 |
4.2009 |
2.4648 |
4.9152 |
4.3051 |
3.6412 |
4.4895 |
2.8795 |
2.3303 |
3.7495 |
4.2955 |
| 1.7574 |
3.7495 |
2.5419 |
| H20 |
3.2256 |
2.1612 |
3.2270 |
3.9457 |
2.1929 |
2.7137 |
1.0973 |
3.4536 |
4.1084 |
2.5051 |
4.3051 |
3.2356 |
4.4895 |
4.8390 |
2.3303 |
2.9509 |
2.5419 |
3.7298 |
1.7574 |
| 4.2955 |
3.7298 |
| H21 |
3.3092 |
2.1663 |
3.4440 |
2.1931 |
3.9296 |
2.7813 |
3.4552 |
1.0969 |
4.2009 |
2.4648 |
3.6412 |
4.4895 |
2.8795 |
2.3303 |
4.9152 |
4.3051 |
3.7495 |
2.5419 |
3.7495 |
4.2955 |
| 1.7574 |
| H22 |
3.2256 |
2.1612 |
3.9457 |
2.1929 |
3.2270 |
3.4536 |
2.7137 |
1.0973 |
4.1084 |
2.5051 |
4.4895 |
4.8390 |
2.3303 |
2.9509 |
4.3051 |
3.2356 |
4.2955 |
3.7298 |
2.5419 |
3.7298 |
1.7574 |
|
Maximum atom distance is 4.9152Å
between atoms H15 and H21.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C6 |
109.644 |
|
C1 |
C4 |
C8 |
109.644 |
|
C1 |
C5 |
C7 |
109.644 |
|
C2 |
C6 |
C3 |
109.644 |
|
C2 |
C7 |
C5 |
109.644 |
|
C2 |
C8 |
C4 |
109.644 |
|
C3 |
C1 |
C4 |
109.161 |
|
C3 |
C1 |
C5 |
109.161 |
|
C4 |
C1 |
C5 |
109.161 |
|
C6 |
C2 |
C7 |
109.161 |
|
C6 |
C2 |
C8 |
109.161 |
|
C7 |
C2 |
C8 |
109.161 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H11 |
109.788 |
|
C1 |
C3 |
H12 |
109.361 |
|
C1 |
C4 |
H13 |
109.788 |
|
C1 |
C4 |
H14 |
109.361 |
|
C1 |
C5 |
H15 |
109.788 |
|
C1 |
C5 |
H17 |
72.013 |
|
C2 |
C6 |
H17 |
109.788 |
|
C2 |
C6 |
H18 |
109.361 |
|
C2 |
C7 |
H19 |
109.788 |
|
C2 |
C7 |
H20 |
109.361 |
|
C2 |
C8 |
H21 |
109.788 |
|
C2 |
C8 |
H22 |
109.361 |
|
C3 |
C1 |
H9 |
109.780 |
|
C3 |
C6 |
H17 |
110.799 |
|
C3 |
C6 |
H18 |
110.753 |
|
C4 |
C1 |
H9 |
109.780 |
|
C4 |
C8 |
H21 |
110.799 |
|
C4 |
C8 |
H22 |
110.753 |
|
C5 |
C1 |
H9 |
109.780 |
|
C5 |
C7 |
H19 |
110.799 |
|
C5 |
C7 |
H20 |
110.753 |
|
C6 |
C2 |
H10 |
109.780 |
|
C6 |
C3 |
H11 |
110.799 |
|
C6 |
C3 |
H12 |
110.753 |
|
C7 |
C2 |
H10 |
109.780 |
|
C7 |
C5 |
H15 |
110.799 |
|
C7 |
C5 |
H16 |
110.753 |
|
C8 |
C2 |
H10 |
109.780 |
|
C8 |
C4 |
H13 |
110.799 |
|
C8 |
C4 |
H14 |
110.753 |
|
H11 |
C3 |
H12 |
106.439 |
|
H13 |
C4 |
H14 |
106.439 |
|
H15 |
C5 |
H16 |
106.439 |
|
H17 |
C6 |
H18 |
106.439 |
|
H19 |
C7 |
H20 |
106.439 |
|
H21 |
C8 |
H22 |
106.439 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.