|
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
mPW1PW91/3-21G
Point group is D3
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
1.2979 |
|
1.2979 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
-1.2979 |
|
-1.2979 |
0.0000 |
0.0000 |
| C3 |
-0.0544 |
1.4472 |
0.7770 |
|
0.7770 |
1.3832 |
0.4293 |
| C4 |
1.2805 |
-0.6765 |
0.7770 |
|
0.7770 |
-1.0634 |
0.9832 |
| C5 |
-1.2262 |
-0.7707 |
0.7770 |
|
0.7770 |
-0.3198 |
-1.4125 |
| C6 |
0.0544 |
1.4472 |
-0.7770 |
|
-0.7770 |
1.3471 |
0.5319 |
| C7 |
-1.2805 |
-0.6765 |
-0.7770 |
|
-0.7770 |
-0.2129 |
-1.4325 |
| C8 |
1.2262 |
-0.7707 |
-0.7770 |
|
-0.7770 |
-1.1341 |
0.9007 |
| H9 |
0.0000 |
0.0000 |
2.3944 |
|
2.3944 |
0.0000 |
0.0000 |
| H10 |
0.0000 |
0.0000 |
-2.3944 |
|
-2.3944 |
0.0000 |
0.0000 |
| H11 |
0.7645 |
2.0267 |
1.2185 |
|
1.2185 |
1.6579 |
1.3941 |
| H12 |
-0.9958 |
1.9098 |
1.0964 |
|
1.0964 |
2.1321 |
-0.3051 |
| H13 |
1.3730 |
-1.6754 |
1.2185 |
|
1.2185 |
-2.0363 |
0.7387 |
| H14 |
2.1518 |
-0.0925 |
1.0964 |
|
1.0964 |
-0.8018 |
1.9990 |
| H15 |
-2.1375 |
-0.3513 |
1.2185 |
|
1.2185 |
0.3784 |
-2.1328 |
| H16 |
-1.1560 |
-1.8173 |
1.0964 |
|
1.0964 |
-1.3303 |
-1.6939 |
| H17 |
-0.7645 |
2.0267 |
-1.2185 |
|
-1.2185 |
2.1656 |
-0.0481 |
| H18 |
0.9958 |
1.9098 |
-1.0964 |
|
-1.0964 |
1.4707 |
1.5735 |
| H19 |
-1.3730 |
-1.6754 |
-1.2185 |
|
-1.2185 |
-1.1244 |
-1.8514 |
| H20 |
-2.1518 |
-0.0925 |
-1.0964 |
|
-1.0964 |
0.6273 |
-2.0604 |
| H21 |
2.1375 |
-0.3513 |
-1.2185 |
|
-1.2185 |
-1.0412 |
1.8995 |
| H22 |
1.1560 |
-1.8173 |
-1.0964 |
|
-1.0964 |
-2.0980 |
0.4870 |
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 |
| 2.5958 |
1.5391 |
1.5391 |
1.5391 |
2.5303 |
2.5303 |
2.5303 |
1.0965 |
3.6923 |
2.1676 |
2.1632 |
2.1676 |
2.1632 |
2.1676 |
2.1632 |
3.3203 |
3.2205 |
3.3203 |
3.2205 |
3.3203 |
3.2205 |
| C2 |
2.5958 |
| 2.5303 |
2.5303 |
2.5303 |
1.5391 |
1.5391 |
1.5391 |
3.6923 |
1.0965 |
3.3203 |
3.2205 |
3.3203 |
3.2205 |
3.3203 |
3.2205 |
2.1676 |
2.1632 |
2.1676 |
2.1632 |
2.1676 |
2.1632 |
| C3 |
1.5391 |
2.5303 |
| 2.5085 |
2.5085 |
1.5578 |
2.9032 |
2.9956 |
2.1710 |
3.4864 |
1.0960 |
1.0965 |
3.4617 |
2.7093 |
2.7873 |
3.4602 |
2.1959 |
2.1969 |
3.9334 |
3.2062 |
3.4671 |
3.9537 |
| C4 |
1.5391 |
2.5303 |
2.5085 |
| 2.5085 |
2.9032 |
2.9956 |
1.5578 |
2.1710 |
3.4864 |
2.7873 |
3.4602 |
1.0960 |
1.0965 |
3.4617 |
2.7093 |
3.9334 |
3.2062 |
3.4671 |
3.9537 |
2.1959 |
2.1969 |
| C5 |
1.5391 |
2.5303 |
2.5085 |
2.5085 |
| 2.9956 |
1.5578 |
2.9032 |
2.1710 |
3.4864 |
3.4617 |
2.7093 |
2.7873 |
3.4602 |
1.0960 |
1.0965 |
3.4671 |
3.9537 |
2.1959 |
2.1969 |
3.9334 |
3.2062 |
| C6 |
2.5303 |
1.5391 |
1.5578 |
2.9032 |
2.9956 |
| 2.5085 |
2.5085 |
3.4864 |
2.1710 |
2.1959 |
2.1969 |
3.9334 |
3.2062 |
3.4671 |
3.9537 |
1.0960 |
1.0965 |
3.4617 |
2.7093 |
2.7873 |
3.4602 |
| C7 |
2.5303 |
1.5391 |
2.9032 |
2.9956 |
1.5578 |
2.5085 |
| 2.5085 |
3.4864 |
2.1710 |
3.9334 |
3.2062 |
3.4671 |
3.9537 |
2.1959 |
2.1969 |
2.7873 |
3.4602 |
1.0960 |
1.0965 |
3.4617 |
2.7093 |
| C8 |
2.5303 |
1.5391 |
2.9956 |
1.5578 |
2.9032 |
2.5085 |
2.5085 |
| 3.4864 |
2.1710 |
3.4671 |
3.9537 |
2.1959 |
2.1969 |
3.9334 |
3.2062 |
3.4617 |
2.7093 |
2.7873 |
3.4602 |
1.0960 |
1.0965 |
| H9 |
1.0965 |
3.6923 |
2.1710 |
2.1710 |
2.1710 |
3.4864 |
3.4864 |
3.4864 |
| 4.7888 |
2.4647 |
2.5147 |
2.4647 |
2.5147 |
2.4647 |
2.5147 |
4.2125 |
4.1017 |
4.2125 |
4.1017 |
4.2125 |
4.1017 |
| H10 |
3.6923 |
1.0965 |
3.4864 |
3.4864 |
3.4864 |
2.1710 |
2.1710 |
2.1710 |
4.7888 |
| 4.2125 |
4.1017 |
4.2125 |
4.1017 |
4.2125 |
4.1017 |
2.4647 |
2.5147 |
2.4647 |
2.5147 |
2.4647 |
2.5147 |
| H11 |
2.1676 |
3.3203 |
1.0960 |
2.7873 |
3.4617 |
2.1959 |
3.9334 |
3.4671 |
2.4647 |
4.2125 |
| 1.7684 |
3.7519 |
2.5359 |
3.7518 |
4.2988 |
2.8770 |
2.3293 |
4.9208 |
4.2843 |
3.6714 |
4.5043 |
| H12 |
2.1632 |
3.2205 |
1.0965 |
3.4602 |
2.7093 |
2.1969 |
3.2062 |
3.9537 |
2.5147 |
4.1017 |
1.7684 |
| 4.2988 |
3.7305 |
2.5359 |
3.7305 |
2.3293 |
2.9622 |
4.2843 |
3.1865 |
4.5043 |
4.8301 |
| H13 |
2.1676 |
3.3203 |
3.4617 |
1.0960 |
2.7873 |
3.9334 |
3.4671 |
2.1959 |
2.4647 |
4.2125 |
3.7519 |
4.2988 |
| 1.7684 |
3.7519 |
2.5359 |
4.9208 |
4.2843 |
3.6714 |
4.5043 |
2.8770 |
2.3293 |
| H14 |
2.1632 |
3.2205 |
2.7093 |
1.0965 |
3.4602 |
3.2062 |
3.9537 |
2.1969 |
2.5147 |
4.1017 |
2.5359 |
3.7305 |
1.7684 |
| 4.2988 |
3.7305 |
4.2843 |
3.1865 |
4.5043 |
4.8301 |
2.3293 |
2.9622 |
| H15 |
2.1676 |
3.3203 |
2.7873 |
3.4617 |
1.0960 |
3.4671 |
2.1959 |
3.9334 |
2.4647 |
4.2125 |
3.7518 |
2.5359 |
3.7519 |
4.2988 |
| 1.7684 |
3.6714 |
4.5043 |
2.8770 |
2.3293 |
4.9208 |
4.2843 |
| H16 |
2.1632 |
3.2205 |
3.4602 |
2.7093 |
1.0965 |
3.9537 |
2.1969 |
3.2062 |
2.5147 |
4.1017 |
4.2988 |
3.7305 |
2.5359 |
3.7305 |
1.7684 |
| 4.5043 |
4.8301 |
2.3293 |
2.9622 |
4.2843 |
3.1865 |
| H17 |
3.3203 |
2.1676 |
2.1959 |
3.9334 |
3.4671 |
1.0960 |
2.7873 |
3.4617 |
4.2125 |
2.4647 |
2.8770 |
2.3293 |
4.9208 |
4.2843 |
3.6714 |
4.5043 |
| 1.7684 |
3.7519 |
2.5359 |
3.7518 |
4.2988 |
| H18 |
3.2205 |
2.1632 |
2.1969 |
3.2062 |
3.9537 |
1.0965 |
3.4602 |
2.7093 |
4.1017 |
2.5147 |
2.3293 |
2.9622 |
4.2843 |
3.1865 |
4.5043 |
4.8301 |
1.7684 |
| 4.2988 |
3.7305 |
2.5359 |
3.7305 |
| H19 |
3.3203 |
2.1676 |
3.9334 |
3.4671 |
2.1959 |
3.4617 |
1.0960 |
2.7873 |
4.2125 |
2.4647 |
4.9208 |
4.2843 |
3.6714 |
4.5043 |
2.8770 |
2.3293 |
3.7519 |
4.2988 |
| 1.7684 |
3.7519 |
2.5359 |
| H20 |
3.2205 |
2.1632 |
3.2062 |
3.9537 |
2.1969 |
2.7093 |
1.0965 |
3.4602 |
4.1017 |
2.5147 |
4.2843 |
3.1865 |
4.5043 |
4.8301 |
2.3293 |
2.9622 |
2.5359 |
3.7305 |
1.7684 |
| 4.2988 |
3.7305 |
| H21 |
3.3203 |
2.1676 |
3.4671 |
2.1959 |
3.9334 |
2.7873 |
3.4617 |
1.0960 |
4.2125 |
2.4647 |
3.6714 |
4.5043 |
2.8770 |
2.3293 |
4.9208 |
4.2843 |
3.7518 |
2.5359 |
3.7519 |
4.2988 |
| 1.7684 |
| H22 |
3.2205 |
2.1632 |
3.9537 |
2.1969 |
3.2062 |
3.4602 |
2.7093 |
1.0965 |
4.1017 |
2.5147 |
4.5043 |
4.8301 |
2.3293 |
2.9622 |
4.2843 |
3.1865 |
4.2988 |
3.7305 |
2.5359 |
3.7305 |
1.7684 |
|
Maximum atom distance is 4.9208Å
between atoms H11 and H19.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C6 |
109.583 |
|
C1 |
C4 |
C8 |
109.583 |
|
C1 |
C5 |
C7 |
109.583 |
|
C2 |
C6 |
C3 |
109.583 |
|
C2 |
C7 |
C5 |
109.583 |
|
C2 |
C8 |
C4 |
109.583 |
|
C3 |
C1 |
C4 |
109.157 |
|
C3 |
C1 |
C5 |
109.157 |
|
C4 |
C1 |
C5 |
109.157 |
|
C6 |
C2 |
C7 |
109.157 |
|
C6 |
C2 |
C8 |
109.157 |
|
C7 |
C2 |
C8 |
109.157 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H11 |
109.538 |
|
C1 |
C3 |
H12 |
109.173 |
|
C1 |
C4 |
H13 |
109.538 |
|
C1 |
C4 |
H14 |
109.173 |
|
C1 |
C5 |
H15 |
109.538 |
|
C1 |
C5 |
H17 |
71.620 |
|
C2 |
C6 |
H17 |
109.538 |
|
C2 |
C6 |
H18 |
109.173 |
|
C2 |
C7 |
H19 |
109.538 |
|
C2 |
C7 |
H20 |
109.173 |
|
C2 |
C8 |
H21 |
109.538 |
|
C2 |
C8 |
H22 |
109.173 |
|
C3 |
C1 |
H9 |
109.783 |
|
C3 |
C6 |
H17 |
110.470 |
|
C3 |
C6 |
H18 |
110.518 |
|
C4 |
C1 |
H9 |
109.783 |
|
C4 |
C8 |
H21 |
110.470 |
|
C4 |
C8 |
H22 |
110.518 |
|
C5 |
C1 |
H9 |
109.783 |
|
C5 |
C7 |
H19 |
110.470 |
|
C5 |
C7 |
H20 |
110.518 |
|
C6 |
C2 |
H10 |
109.783 |
|
C6 |
C3 |
H11 |
110.470 |
|
C6 |
C3 |
H12 |
110.518 |
|
C7 |
C2 |
H10 |
109.783 |
|
C7 |
C5 |
H15 |
110.470 |
|
C7 |
C5 |
H16 |
110.518 |
|
C8 |
C2 |
H10 |
109.783 |
|
C8 |
C4 |
H13 |
110.470 |
|
C8 |
C4 |
H14 |
110.518 |
|
H11 |
C3 |
H12 |
107.522 |
|
H13 |
C4 |
H14 |
107.522 |
|
H15 |
C5 |
H16 |
107.522 |
|
H17 |
C6 |
H18 |
107.522 |
|
H19 |
C7 |
H20 |
107.522 |
|
H21 |
C8 |
H22 |
107.522 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.