|
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' 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
CCD/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 |
1.3120 |
|
1.3120 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
-1.3120 |
|
-1.3120 |
0.0000 |
0.0000 |
| C3 |
-0.1074 |
1.4586 |
0.7800 |
|
0.7800 |
1.3176 |
0.6347 |
| C4 |
1.3168 |
-0.6363 |
0.7800 |
|
0.7800 |
-1.2085 |
0.8237 |
| C5 |
-1.2095 |
-0.8223 |
0.7800 |
|
0.7800 |
-0.1091 |
-1.4584 |
| C6 |
0.1074 |
1.4586 |
-0.7800 |
|
-0.7800 |
1.2104 |
0.8208 |
| C7 |
-1.3168 |
-0.6363 |
-0.7800 |
|
-0.7800 |
0.1056 |
-1.4587 |
| C8 |
1.2095 |
-0.8223 |
-0.7800 |
|
-0.7800 |
-1.3161 |
0.6379 |
| H9 |
0.0000 |
0.0000 |
2.4123 |
|
2.4123 |
0.0000 |
0.0000 |
| H10 |
0.0000 |
0.0000 |
-2.4123 |
|
-2.4123 |
0.0000 |
0.0000 |
| H11 |
0.6461 |
2.0921 |
1.2711 |
|
1.2711 |
1.4907 |
1.6038 |
| H12 |
-1.1003 |
1.8623 |
1.0311 |
|
1.0311 |
2.1630 |
-0.0243 |
| H13 |
1.4888 |
-1.6056 |
1.2711 |
|
1.2711 |
-2.1343 |
0.4891 |
| H14 |
2.1630 |
0.0217 |
1.0311 |
|
1.0311 |
-1.0604 |
1.8853 |
| H15 |
-2.1349 |
-0.4865 |
1.2711 |
|
1.2711 |
0.6436 |
-2.0929 |
| H16 |
-1.0627 |
-1.8841 |
1.0311 |
|
1.0311 |
-1.1025 |
-1.8610 |
| H17 |
-0.6461 |
2.0921 |
-1.2711 |
|
-1.2711 |
2.1355 |
0.4840 |
| H18 |
1.1003 |
1.8623 |
-1.0311 |
|
-1.0311 |
1.0649 |
1.8828 |
| H19 |
-1.4888 |
-1.6056 |
-1.2711 |
|
-1.2711 |
-0.6486 |
-2.0913 |
| H20 |
-2.1630 |
0.0217 |
-1.0311 |
|
-1.0311 |
1.0981 |
-1.8636 |
| H21 |
2.1349 |
-0.4865 |
-1.2711 |
|
-1.2711 |
-1.4868 |
1.6074 |
| H22 |
1.0627 |
-1.8841 |
-1.0311 |
|
-1.0311 |
-2.1630 |
-0.0191 |
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 |
| 2.6241 |
1.5563 |
1.5563 |
1.5563 |
2.5526 |
2.5526 |
2.5526 |
1.1002 |
3.7243 |
2.1900 |
2.1813 |
2.1900 |
2.1813 |
2.1900 |
2.1813 |
3.3863 |
3.1890 |
3.3863 |
3.1890 |
3.3863 |
3.1890 |
| C2 |
2.6241 |
| 2.5526 |
2.5526 |
2.5526 |
1.5563 |
1.5563 |
1.5563 |
3.7243 |
1.1002 |
3.3863 |
3.1890 |
3.3863 |
3.1890 |
3.3863 |
3.1890 |
2.1900 |
2.1813 |
2.1900 |
2.1813 |
2.1900 |
2.1813 |
| C3 |
1.5563 |
2.5526 |
| 2.5331 |
2.5331 |
1.5747 |
2.8783 |
3.0610 |
2.1916 |
3.5114 |
1.1002 |
1.1009 |
3.4897 |
2.6985 |
2.8522 |
3.4855 |
2.2133 |
2.2140 |
3.9376 |
3.0936 |
3.6081 |
3.9778 |
| C4 |
1.5563 |
2.5526 |
2.5331 |
| 2.5331 |
2.8783 |
3.0610 |
1.5747 |
2.1916 |
3.5114 |
2.8522 |
3.4855 |
1.1002 |
1.1009 |
3.4897 |
2.6985 |
3.9376 |
3.0936 |
3.6081 |
3.9778 |
2.2133 |
2.2140 |
| C5 |
1.5563 |
2.5526 |
2.5331 |
2.5331 |
| 3.0610 |
1.5747 |
2.8783 |
2.1916 |
3.5114 |
3.4897 |
2.6985 |
2.8522 |
3.4855 |
1.1002 |
1.1009 |
3.6081 |
3.9778 |
2.2133 |
2.2140 |
3.9376 |
3.0936 |
| C6 |
2.5526 |
1.5563 |
1.5747 |
2.8783 |
3.0610 |
| 2.5331 |
2.5331 |
3.5114 |
2.1916 |
2.2133 |
2.2140 |
3.9376 |
3.0936 |
3.6081 |
3.9778 |
1.1002 |
1.1009 |
3.4897 |
2.6985 |
2.8522 |
3.4855 |
| C7 |
2.5526 |
1.5563 |
2.8783 |
3.0610 |
1.5747 |
2.5331 |
| 2.5331 |
3.5114 |
2.1916 |
3.9376 |
3.0936 |
3.6081 |
3.9778 |
2.2133 |
2.2140 |
2.8522 |
3.4855 |
1.1002 |
1.1009 |
3.4897 |
2.6985 |
| C8 |
2.5526 |
1.5563 |
3.0610 |
1.5747 |
2.8783 |
2.5331 |
2.5331 |
| 3.5114 |
2.1916 |
3.6081 |
3.9778 |
2.2133 |
2.2140 |
3.9376 |
3.0936 |
3.4897 |
2.6985 |
2.8522 |
3.4855 |
1.1002 |
1.1009 |
| H9 |
1.1002 |
3.7243 |
2.1916 |
2.1916 |
2.1916 |
3.5114 |
3.5114 |
3.5114 |
| 4.8245 |
2.4691 |
2.5664 |
2.4691 |
2.5664 |
2.4691 |
2.5664 |
4.2851 |
4.0665 |
4.2851 |
4.0665 |
4.2851 |
4.0665 |
| H10 |
3.7243 |
1.1002 |
3.5114 |
3.5114 |
3.5114 |
2.1916 |
2.1916 |
2.1916 |
4.8245 |
| 4.2851 |
4.0665 |
4.2851 |
4.0665 |
4.2851 |
4.0665 |
2.4691 |
2.5664 |
2.4691 |
2.5664 |
2.4691 |
2.5664 |
| H11 |
2.1900 |
3.3863 |
1.1002 |
2.8522 |
3.4897 |
2.2133 |
3.9376 |
3.6081 |
2.4691 |
4.2851 |
| 1.7778 |
3.7925 |
2.5778 |
3.7925 |
4.3345 |
2.8518 |
2.3579 |
4.9693 |
4.1807 |
3.9152 |
4.6135 |
| H12 |
2.1813 |
3.1890 |
1.1009 |
3.4855 |
2.6985 |
2.2140 |
3.0936 |
3.9778 |
2.5664 |
4.0665 |
1.7778 |
| 4.3345 |
3.7466 |
2.5778 |
3.7466 |
2.3579 |
3.0159 |
4.1807 |
2.9614 |
4.6135 |
4.7924 |
| H13 |
2.1900 |
3.3863 |
3.4897 |
1.1002 |
2.8522 |
3.9376 |
3.6081 |
2.2133 |
2.4691 |
4.2851 |
3.7925 |
4.3345 |
| 1.7778 |
3.7925 |
2.5778 |
4.9693 |
4.1807 |
3.9152 |
4.6135 |
2.8518 |
2.3579 |
| H14 |
2.1813 |
3.1890 |
2.6985 |
1.1009 |
3.4855 |
3.0936 |
3.9778 |
2.2140 |
2.5664 |
4.0665 |
2.5778 |
3.7466 |
1.7778 |
| 4.3345 |
3.7466 |
4.1807 |
2.9614 |
4.6135 |
4.7924 |
2.3579 |
3.0159 |
| H15 |
2.1900 |
3.3863 |
2.8522 |
3.4897 |
1.1002 |
3.6081 |
2.2133 |
3.9376 |
2.4691 |
4.2851 |
3.7925 |
2.5778 |
3.7925 |
4.3345 |
| 1.7778 |
3.9152 |
4.6135 |
2.8518 |
2.3579 |
4.9693 |
4.1807 |
| H16 |
2.1813 |
3.1890 |
3.4855 |
2.6985 |
1.1009 |
3.9778 |
2.2140 |
3.0936 |
2.5664 |
4.0665 |
4.3345 |
3.7466 |
2.5778 |
3.7466 |
1.7778 |
| 4.6135 |
4.7924 |
2.3579 |
3.0159 |
4.1807 |
2.9614 |
| H17 |
3.3863 |
2.1900 |
2.2133 |
3.9376 |
3.6081 |
1.1002 |
2.8522 |
3.4897 |
4.2851 |
2.4691 |
2.8518 |
2.3579 |
4.9693 |
4.1807 |
3.9152 |
4.6135 |
| 1.7778 |
3.7925 |
2.5778 |
3.7925 |
4.3345 |
| H18 |
3.1890 |
2.1813 |
2.2140 |
3.0936 |
3.9778 |
1.1009 |
3.4855 |
2.6985 |
4.0665 |
2.5664 |
2.3579 |
3.0159 |
4.1807 |
2.9614 |
4.6135 |
4.7924 |
1.7778 |
| 4.3345 |
3.7466 |
2.5778 |
3.7466 |
| H19 |
3.3863 |
2.1900 |
3.9376 |
3.6081 |
2.2133 |
3.4897 |
1.1002 |
2.8522 |
4.2851 |
2.4691 |
4.9693 |
4.1807 |
3.9152 |
4.6135 |
2.8518 |
2.3579 |
3.7925 |
4.3345 |
| 1.7778 |
3.7925 |
2.5778 |
| H20 |
3.1890 |
2.1813 |
3.0936 |
3.9778 |
2.2140 |
2.6985 |
1.1009 |
3.4855 |
4.0665 |
2.5664 |
4.1807 |
2.9614 |
4.6135 |
4.7924 |
2.3579 |
3.0159 |
2.5778 |
3.7466 |
1.7778 |
| 4.3345 |
3.7466 |
| H21 |
3.3863 |
2.1900 |
3.6081 |
2.2133 |
3.9376 |
2.8522 |
3.4897 |
1.1002 |
4.2851 |
2.4691 |
3.9152 |
4.6135 |
2.8518 |
2.3579 |
4.9693 |
4.1807 |
3.7925 |
2.5778 |
3.7925 |
4.3345 |
| 1.7778 |
| H22 |
3.1890 |
2.1813 |
3.9778 |
2.2140 |
3.0936 |
3.4855 |
2.6985 |
1.1009 |
4.0665 |
2.5664 |
4.6135 |
4.7924 |
2.3579 |
3.0159 |
4.1807 |
2.9614 |
4.3345 |
3.7466 |
2.5778 |
3.7466 |
1.7778 |
|
Maximum atom distance is 4.9693Å
between atoms H15 and H21.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C6 |
109.223 |
|
C1 |
C4 |
C8 |
109.223 |
|
C1 |
C5 |
C7 |
109.223 |
|
C2 |
C6 |
C3 |
109.223 |
|
C2 |
C7 |
C5 |
109.223 |
|
C2 |
C8 |
C4 |
109.223 |
|
C3 |
C1 |
C4 |
108.948 |
|
C3 |
C1 |
C5 |
108.948 |
|
C4 |
C1 |
C5 |
108.948 |
|
C6 |
C2 |
C7 |
108.948 |
|
C6 |
C2 |
C8 |
108.948 |
|
C7 |
C2 |
C8 |
108.948 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H11 |
109.869 |
|
C1 |
C3 |
H12 |
109.147 |
|
C1 |
C4 |
H13 |
109.869 |
|
C1 |
C4 |
H14 |
109.147 |
|
C1 |
C5 |
H15 |
109.869 |
|
C1 |
C5 |
H17 |
69.281 |
|
C2 |
C6 |
H17 |
109.869 |
|
C2 |
C6 |
H18 |
109.147 |
|
C2 |
C7 |
H19 |
109.869 |
|
C2 |
C7 |
H20 |
109.147 |
|
C2 |
C8 |
H21 |
109.869 |
|
C2 |
C8 |
H22 |
109.147 |
|
C3 |
C1 |
H9 |
109.990 |
|
C3 |
C6 |
H17 |
110.416 |
|
C3 |
C6 |
H18 |
110.425 |
|
C4 |
C1 |
H9 |
109.990 |
|
C4 |
C8 |
H21 |
110.416 |
|
C4 |
C8 |
H22 |
110.425 |
|
C5 |
C1 |
H9 |
109.990 |
|
C5 |
C7 |
H19 |
110.416 |
|
C5 |
C7 |
H20 |
110.425 |
|
C6 |
C2 |
H10 |
109.990 |
|
C6 |
C3 |
H11 |
110.416 |
|
C6 |
C3 |
H12 |
110.425 |
|
C7 |
C2 |
H10 |
109.990 |
|
C7 |
C5 |
H15 |
110.416 |
|
C7 |
C5 |
H16 |
110.425 |
|
C8 |
C2 |
H10 |
109.990 |
|
C8 |
C4 |
H13 |
110.416 |
|
C8 |
C4 |
H14 |
110.425 |
|
H11 |
C3 |
H12 |
107.739 |
|
H13 |
C4 |
H14 |
107.739 |
|
H15 |
C5 |
H16 |
107.739 |
|
H17 |
C6 |
H18 |
107.739 |
|
H19 |
C7 |
H20 |
107.739 |
|
H21 |
C8 |
H22 |
107.739 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.