|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for C8H14 (Bicyclo[2.2.2]octane)
1A1 D3
1910171554
InChI=1S/C8H14/c1-2-8-5-3-7(1)4-6-8/h7-8H,1-6H2/t7-,8+ INChIKey=GPRLTFBKWDERLU-OCAPTIKFSA-N
MP4/3-21G
Point group is D3
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
1.3145 |
|
-1.3145 |
-0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
-1.3145 |
|
1.3145 |
0.0000 |
-0.0000 |
| C3 |
-0.1133 |
1.4602 |
0.7806 |
|
-0.7806 |
1.4602 |
-0.1133 |
| C4 |
1.3212 |
-0.6320 |
0.7806 |
|
-0.7806 |
-0.6320 |
1.3212 |
| C5 |
-1.2079 |
-0.8282 |
0.7806 |
|
-0.7806 |
-0.8282 |
-1.2079 |
| C6 |
0.1133 |
1.4602 |
-0.7806 |
|
0.7806 |
1.4602 |
0.1133 |
| C7 |
-1.3212 |
-0.6320 |
-0.7806 |
|
0.7806 |
-0.6320 |
-1.3212 |
| C8 |
1.2079 |
-0.8282 |
-0.7806 |
|
0.7806 |
-0.8282 |
1.2079 |
| H9 |
0.0000 |
0.0000 |
2.4160 |
|
-2.4160 |
-0.0000 |
0.0000 |
| H10 |
0.0000 |
0.0000 |
-2.4160 |
|
2.4160 |
0.0000 |
-0.0000 |
| H11 |
0.6335 |
2.0995 |
1.2768 |
|
-1.2768 |
2.0995 |
0.6335 |
| H12 |
-1.1122 |
1.8570 |
1.0238 |
|
-1.0238 |
1.8570 |
-1.1122 |
| H13 |
1.5014 |
-1.5984 |
1.2768 |
|
-1.2768 |
-1.5984 |
1.5014 |
| H14 |
2.1643 |
0.0347 |
1.0238 |
|
-1.0238 |
0.0347 |
2.1643 |
| H15 |
-2.1349 |
-0.5011 |
1.2768 |
|
-1.2768 |
-0.5011 |
-2.1349 |
| H16 |
-1.0521 |
-1.8917 |
1.0238 |
|
-1.0238 |
-1.8917 |
-1.0521 |
| H17 |
-0.6335 |
2.0995 |
-1.2768 |
|
1.2768 |
2.0995 |
-0.6335 |
| H18 |
1.1122 |
1.8570 |
-1.0238 |
|
1.0238 |
1.8570 |
1.1122 |
| H19 |
-1.5014 |
-1.5984 |
-1.2768 |
|
1.2768 |
-1.5984 |
-1.5014 |
| H20 |
-2.1643 |
0.0347 |
-1.0238 |
|
1.0238 |
0.0347 |
-2.1643 |
| H21 |
2.1349 |
-0.5011 |
-1.2768 |
|
1.2768 |
-0.5011 |
2.1349 |
| H22 |
1.0521 |
-1.8917 |
-1.0238 |
|
1.0238 |
-1.8917 |
1.0521 |
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 |
| 2.6291 |
1.5589 |
1.5589 |
1.5589 |
2.5563 |
2.5563 |
2.5563 |
1.1014 |
3.7305 |
2.1933 |
2.1840 |
2.1933 |
2.1840 |
2.1933 |
2.1840 |
3.3947 |
3.1864 |
3.3947 |
3.1864 |
3.3947 |
3.1864 |
| C2 |
2.6291 |
| 2.5563 |
2.5563 |
2.5563 |
1.5589 |
1.5589 |
1.5589 |
3.7305 |
1.1014 |
3.3947 |
3.1864 |
3.3947 |
3.1864 |
3.3947 |
3.1864 |
2.1933 |
2.1840 |
2.1933 |
2.1840 |
2.1933 |
2.1840 |
| C3 |
1.5589 |
2.5563 |
| 2.5367 |
2.5367 |
1.5776 |
2.8765 |
3.0692 |
2.1953 |
3.5161 |
1.1012 |
1.1020 |
3.4940 |
2.6979 |
2.8601 |
3.4893 |
2.2164 |
2.2170 |
3.9389 |
3.0813 |
3.6241 |
3.9811 |
| C4 |
1.5589 |
2.5563 |
2.5367 |
| 2.5367 |
2.8765 |
3.0692 |
1.5776 |
2.1953 |
3.5161 |
2.8601 |
3.4893 |
1.1012 |
1.1020 |
3.4940 |
2.6979 |
3.9389 |
3.0813 |
3.6241 |
3.9811 |
2.2164 |
2.2170 |
| C5 |
1.5589 |
2.5563 |
2.5367 |
2.5367 |
| 3.0692 |
1.5776 |
2.8765 |
2.1953 |
3.5161 |
3.4940 |
2.6979 |
2.8601 |
3.4893 |
1.1012 |
1.1020 |
3.6241 |
3.9811 |
2.2164 |
2.2170 |
3.9389 |
3.0813 |
| C6 |
2.5563 |
1.5589 |
1.5776 |
2.8765 |
3.0692 |
| 2.5367 |
2.5367 |
3.5161 |
2.1953 |
2.2164 |
2.2170 |
3.9389 |
3.0813 |
3.6241 |
3.9811 |
1.1012 |
1.1020 |
3.4940 |
2.6979 |
2.8601 |
3.4893 |
| C7 |
2.5563 |
1.5589 |
2.8765 |
3.0692 |
1.5776 |
2.5367 |
| 2.5367 |
3.5161 |
2.1953 |
3.9389 |
3.0813 |
3.6241 |
3.9811 |
2.2164 |
2.2170 |
2.8601 |
3.4893 |
1.1012 |
1.1020 |
3.4940 |
2.6979 |
| C8 |
2.5563 |
1.5589 |
3.0692 |
1.5776 |
2.8765 |
2.5367 |
2.5367 |
| 3.5161 |
2.1953 |
3.6241 |
3.9811 |
2.2164 |
2.2170 |
3.9389 |
3.0813 |
3.4940 |
2.6979 |
2.8601 |
3.4893 |
1.1012 |
1.1020 |
| H9 |
1.1014 |
3.7305 |
2.1953 |
2.1953 |
2.1953 |
3.5161 |
3.5161 |
3.5161 |
| 4.8319 |
2.4712 |
2.5736 |
2.4712 |
2.5736 |
2.4712 |
2.5736 |
4.2948 |
4.0641 |
4.2948 |
4.0641 |
4.2948 |
4.0641 |
| H10 |
3.7305 |
1.1014 |
3.5161 |
3.5161 |
3.5161 |
2.1953 |
2.1953 |
2.1953 |
4.8319 |
| 4.2948 |
4.0641 |
4.2948 |
4.0641 |
4.2948 |
4.0641 |
2.4712 |
2.5736 |
2.4712 |
2.5736 |
2.4712 |
2.5736 |
| H11 |
2.1933 |
3.3947 |
1.1012 |
2.8601 |
3.4940 |
2.2164 |
3.9389 |
3.6241 |
2.4712 |
4.2948 |
| 1.7805 |
3.7983 |
2.5827 |
3.7983 |
4.3399 |
2.8507 |
2.3624 |
4.9752 |
4.1694 |
3.9418 |
4.6257 |
| H12 |
2.1840 |
3.1864 |
1.1020 |
3.4893 |
2.6979 |
2.2170 |
3.0813 |
3.9811 |
2.5736 |
4.0641 |
1.7805 |
| 4.3399 |
3.7491 |
2.5827 |
3.7491 |
2.3624 |
3.0233 |
4.1694 |
2.9360 |
4.6257 |
4.7884 |
| H13 |
2.1933 |
3.3947 |
3.4940 |
1.1012 |
2.8601 |
3.9389 |
3.6241 |
2.2164 |
2.4712 |
4.2948 |
3.7983 |
4.3399 |
| 1.7805 |
3.7983 |
2.5827 |
4.9752 |
4.1694 |
3.9418 |
4.6257 |
2.8507 |
2.3624 |
| H14 |
2.1840 |
3.1864 |
2.6979 |
1.1020 |
3.4893 |
3.0813 |
3.9811 |
2.2170 |
2.5736 |
4.0641 |
2.5827 |
3.7491 |
1.7805 |
| 4.3399 |
3.7491 |
4.1694 |
2.9360 |
4.6257 |
4.7884 |
2.3624 |
3.0233 |
| H15 |
2.1933 |
3.3947 |
2.8601 |
3.4940 |
1.1012 |
3.6241 |
2.2164 |
3.9389 |
2.4712 |
4.2948 |
3.7983 |
2.5827 |
3.7983 |
4.3399 |
| 1.7805 |
3.9418 |
4.6257 |
2.8507 |
2.3624 |
4.9752 |
4.1694 |
| H16 |
2.1840 |
3.1864 |
3.4893 |
2.6979 |
1.1020 |
3.9811 |
2.2170 |
3.0813 |
2.5736 |
4.0641 |
4.3399 |
3.7491 |
2.5827 |
3.7491 |
1.7805 |
| 4.6257 |
4.7884 |
2.3624 |
3.0233 |
4.1694 |
2.9360 |
| H17 |
3.3947 |
2.1933 |
2.2164 |
3.9389 |
3.6241 |
1.1012 |
2.8601 |
3.4940 |
4.2948 |
2.4712 |
2.8507 |
2.3624 |
4.9752 |
4.1694 |
3.9418 |
4.6257 |
| 1.7805 |
3.7983 |
2.5827 |
3.7983 |
4.3399 |
| H18 |
3.1864 |
2.1840 |
2.2170 |
3.0813 |
3.9811 |
1.1020 |
3.4893 |
2.6979 |
4.0641 |
2.5736 |
2.3624 |
3.0233 |
4.1694 |
2.9360 |
4.6257 |
4.7884 |
1.7805 |
| 4.3399 |
3.7491 |
2.5827 |
3.7491 |
| H19 |
3.3947 |
2.1933 |
3.9389 |
3.6241 |
2.2164 |
3.4940 |
1.1012 |
2.8601 |
4.2948 |
2.4712 |
4.9752 |
4.1694 |
3.9418 |
4.6257 |
2.8507 |
2.3624 |
3.7983 |
4.3399 |
| 1.7805 |
3.7983 |
2.5827 |
| H20 |
3.1864 |
2.1840 |
3.0813 |
3.9811 |
2.2170 |
2.6979 |
1.1020 |
3.4893 |
4.0641 |
2.5736 |
4.1694 |
2.9360 |
4.6257 |
4.7884 |
2.3624 |
3.0233 |
2.5827 |
3.7491 |
1.7805 |
| 4.3399 |
3.7491 |
| H21 |
3.3947 |
2.1933 |
3.6241 |
2.2164 |
3.9389 |
2.8601 |
3.4940 |
1.1012 |
4.2948 |
2.4712 |
3.9418 |
4.6257 |
2.8507 |
2.3624 |
4.9752 |
4.1694 |
3.7983 |
2.5827 |
3.7983 |
4.3399 |
| 1.7805 |
| H22 |
3.1864 |
2.1840 |
3.9811 |
2.2170 |
3.0813 |
3.4893 |
2.6979 |
1.1020 |
4.0641 |
2.5736 |
4.6257 |
4.7884 |
2.3624 |
3.0233 |
4.1694 |
2.9360 |
4.3399 |
3.7491 |
2.5827 |
3.7491 |
1.7805 |
|
Maximum atom distance is 4.9752Å
between atoms H11 and H19.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C6 |
109.178 |
|
C1 |
C4 |
C8 |
109.178 |
|
C1 |
C5 |
C7 |
109.178 |
|
C2 |
C6 |
C3 |
109.178 |
|
C2 |
C7 |
C5 |
109.178 |
|
C2 |
C8 |
C4 |
109.178 |
|
C3 |
C1 |
C4 |
108.908 |
|
C3 |
C1 |
C5 |
108.908 |
|
C4 |
C1 |
C5 |
108.908 |
|
C6 |
C2 |
C7 |
108.908 |
|
C6 |
C2 |
C8 |
108.908 |
|
C7 |
C2 |
C8 |
108.908 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H11 |
109.889 |
|
C1 |
C3 |
H12 |
109.121 |
|
C1 |
C4 |
H13 |
109.889 |
|
C1 |
C4 |
H14 |
109.121 |
|
C1 |
C5 |
H15 |
109.889 |
|
C1 |
C5 |
H17 |
69.049 |
|
C2 |
C6 |
H17 |
109.889 |
|
C2 |
C6 |
H18 |
109.121 |
|
C2 |
C7 |
H19 |
109.889 |
|
C2 |
C7 |
H20 |
109.121 |
|
C2 |
C8 |
H21 |
109.889 |
|
C2 |
C8 |
H22 |
109.121 |
|
C3 |
C1 |
H9 |
110.029 |
|
C3 |
C6 |
H17 |
110.396 |
|
C3 |
C6 |
H18 |
110.399 |
|
C4 |
C1 |
H9 |
110.029 |
|
C4 |
C8 |
H21 |
110.396 |
|
C4 |
C8 |
H22 |
110.399 |
|
C5 |
C1 |
H9 |
110.029 |
|
C5 |
C7 |
H19 |
110.396 |
|
C5 |
C7 |
H20 |
110.399 |
|
C6 |
C2 |
H10 |
110.029 |
|
C6 |
C3 |
H11 |
110.396 |
|
C6 |
C3 |
H12 |
110.399 |
|
C7 |
C2 |
H10 |
110.029 |
|
C7 |
C5 |
H15 |
110.396 |
|
C7 |
C5 |
H16 |
110.399 |
|
C8 |
C2 |
H10 |
110.029 |
|
C8 |
C4 |
H13 |
110.396 |
|
C8 |
C4 |
H14 |
110.399 |
|
H11 |
C3 |
H12 |
107.838 |
|
H13 |
C4 |
H14 |
107.838 |
|
H15 |
C5 |
H16 |
107.838 |
|
H17 |
C6 |
H18 |
107.838 |
|
H19 |
C7 |
H20 |
107.838 |
|
H21 |
C8 |
H22 |
107.838 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.