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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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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
MP2/6-31G**
Point group is D3
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
1.2918 |
|
-0.0000 |
1.2918 |
-0.0000 |
| C2 |
0.0000 |
0.0000 |
-1.2918 |
|
0.0000 |
-1.2918 |
0.0000 |
| C3 |
-0.1242 |
1.4338 |
0.7633 |
|
1.4338 |
0.7633 |
0.1242 |
| C4 |
1.3038 |
-0.6093 |
0.7633 |
|
-0.6093 |
0.7633 |
-1.3038 |
| C5 |
-1.1796 |
-0.8244 |
0.7633 |
|
-0.8244 |
0.7633 |
1.1796 |
| C6 |
0.1242 |
1.4338 |
-0.7633 |
|
1.4338 |
-0.7633 |
-0.1242 |
| C7 |
-1.3038 |
-0.6093 |
-0.7633 |
|
-0.6093 |
-0.7633 |
1.3038 |
| C8 |
1.1796 |
-0.8244 |
-0.7633 |
|
-0.8244 |
-0.7633 |
-1.1796 |
| H9 |
0.0000 |
0.0000 |
2.3846 |
|
-0.0000 |
2.3846 |
-0.0000 |
| H10 |
0.0000 |
0.0000 |
-2.3846 |
|
0.0000 |
-2.3846 |
0.0000 |
| H11 |
0.5872 |
2.0883 |
1.2714 |
|
2.0883 |
1.2714 |
-0.5872 |
| H12 |
-1.1225 |
1.8163 |
0.9911 |
|
1.8163 |
0.9911 |
1.1225 |
| H13 |
1.5149 |
-1.5527 |
1.2714 |
|
-1.5527 |
1.2714 |
-1.5149 |
| H14 |
2.1342 |
0.0640 |
0.9911 |
|
0.0640 |
0.9911 |
-2.1342 |
| H15 |
-2.1022 |
-0.5356 |
1.2714 |
|
-0.5356 |
1.2714 |
2.1022 |
| H16 |
-1.0117 |
-1.8803 |
0.9911 |
|
-1.8803 |
0.9911 |
1.0117 |
| H17 |
-0.5872 |
2.0883 |
-1.2714 |
|
2.0883 |
-1.2714 |
0.5872 |
| H18 |
1.1225 |
1.8163 |
-0.9911 |
|
1.8163 |
-0.9911 |
-1.1225 |
| H19 |
-1.5149 |
-1.5527 |
-1.2714 |
|
-1.5527 |
-1.2714 |
1.5149 |
| H20 |
-2.1342 |
0.0640 |
-0.9911 |
|
0.0640 |
-0.9911 |
2.1342 |
| H21 |
2.1022 |
-0.5356 |
-1.2714 |
|
-0.5356 |
-1.2714 |
-2.1022 |
| H22 |
1.0117 |
-1.8803 |
-0.9911 |
|
-1.8803 |
-0.9911 |
-1.0117 |
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 |
| 2.5835 |
1.5331 |
1.5331 |
1.5331 |
2.5089 |
2.5089 |
2.5089 |
1.0929 |
3.6764 |
2.1694 |
2.1562 |
2.1694 |
2.1562 |
2.1694 |
2.1562 |
3.3579 |
3.1258 |
3.3579 |
3.1258 |
3.3579 |
3.1258 |
| C2 |
2.5835 |
| 2.5089 |
2.5089 |
2.5089 |
1.5331 |
1.5331 |
1.5331 |
3.6764 |
1.0929 |
3.3579 |
3.1258 |
3.3579 |
3.1258 |
3.3579 |
3.1258 |
2.1694 |
2.1562 |
2.1694 |
2.1562 |
2.1694 |
2.1562 |
| C3 |
1.5331 |
2.5089 |
| 2.4926 |
2.4926 |
1.5467 |
2.8100 |
3.0216 |
2.1679 |
3.4613 |
1.0921 |
1.0931 |
3.4444 |
2.6511 |
2.8371 |
3.4384 |
2.1870 |
2.1860 |
3.8721 |
2.9991 |
3.6021 |
3.9180 |
| C4 |
1.5331 |
2.5089 |
2.4926 |
| 2.4926 |
2.8100 |
3.0216 |
1.5467 |
2.1679 |
3.4613 |
2.8371 |
3.4384 |
1.0921 |
1.0931 |
3.4444 |
2.6511 |
3.8721 |
2.9991 |
3.6021 |
3.9180 |
2.1870 |
2.1860 |
| C5 |
1.5331 |
2.5089 |
2.4926 |
2.4926 |
| 3.0216 |
1.5467 |
2.8100 |
2.1679 |
3.4613 |
3.4444 |
2.6511 |
2.8371 |
3.4384 |
1.0921 |
1.0931 |
3.6021 |
3.9180 |
2.1870 |
2.1860 |
3.8721 |
2.9991 |
| C6 |
2.5089 |
1.5331 |
1.5467 |
2.8100 |
3.0216 |
| 2.4926 |
2.4926 |
3.4613 |
2.1679 |
2.1870 |
2.1860 |
3.8721 |
2.9991 |
3.6021 |
3.9180 |
1.0921 |
1.0931 |
3.4444 |
2.6511 |
2.8371 |
3.4384 |
| C7 |
2.5089 |
1.5331 |
2.8100 |
3.0216 |
1.5467 |
2.4926 |
| 2.4926 |
3.4613 |
2.1679 |
3.8721 |
2.9991 |
3.6021 |
3.9180 |
2.1870 |
2.1860 |
2.8371 |
3.4384 |
1.0921 |
1.0931 |
3.4444 |
2.6511 |
| C8 |
2.5089 |
1.5331 |
3.0216 |
1.5467 |
2.8100 |
2.4926 |
2.4926 |
| 3.4613 |
2.1679 |
3.6021 |
3.9180 |
2.1870 |
2.1860 |
3.8721 |
2.9991 |
3.4444 |
2.6511 |
2.8371 |
3.4384 |
1.0921 |
1.0931 |
| H9 |
1.0929 |
3.6764 |
2.1679 |
2.1679 |
2.1679 |
3.4613 |
3.4613 |
3.4613 |
| 4.7692 |
2.4383 |
2.5496 |
2.4383 |
2.5496 |
2.4383 |
2.5496 |
4.2511 |
3.9943 |
4.2511 |
3.9943 |
4.2511 |
3.9943 |
| H10 |
3.6764 |
1.0929 |
3.4613 |
3.4613 |
3.4613 |
2.1679 |
2.1679 |
2.1679 |
4.7692 |
| 4.2511 |
3.9943 |
4.2511 |
3.9943 |
4.2511 |
3.9943 |
2.4383 |
2.5496 |
2.4383 |
2.5496 |
2.4383 |
2.5496 |
| H11 |
2.1694 |
3.3579 |
1.0921 |
2.8371 |
3.4444 |
2.1870 |
3.8721 |
3.6021 |
2.4383 |
4.2511 |
| 1.7538 |
3.7574 |
2.5631 |
3.7574 |
4.2877 |
2.8008 |
2.3408 |
4.9134 |
4.0771 |
3.9554 |
4.5879 |
| H12 |
2.1562 |
3.1258 |
1.0931 |
3.4384 |
2.6511 |
2.1860 |
2.9991 |
3.9180 |
2.5496 |
3.9943 |
1.7538 |
| 4.2877 |
3.6982 |
2.5631 |
3.6982 |
2.3408 |
2.9950 |
4.0771 |
2.8326 |
4.5879 |
4.7062 |
| H13 |
2.1694 |
3.3579 |
3.4444 |
1.0921 |
2.8371 |
3.8721 |
3.6021 |
2.1870 |
2.4383 |
4.2511 |
3.7574 |
4.2877 |
| 1.7538 |
3.7574 |
2.5631 |
4.9134 |
4.0771 |
3.9554 |
4.5879 |
2.8008 |
2.3408 |
| H14 |
2.1562 |
3.1258 |
2.6511 |
1.0931 |
3.4384 |
2.9991 |
3.9180 |
2.1860 |
2.5496 |
3.9943 |
2.5631 |
3.6982 |
1.7538 |
| 4.2877 |
3.6982 |
4.0771 |
2.8326 |
4.5879 |
4.7062 |
2.3408 |
2.9950 |
| H15 |
2.1694 |
3.3579 |
2.8371 |
3.4444 |
1.0921 |
3.6021 |
2.1870 |
3.8721 |
2.4383 |
4.2511 |
3.7574 |
2.5631 |
3.7574 |
4.2877 |
| 1.7538 |
3.9554 |
4.5879 |
2.8008 |
2.3408 |
4.9134 |
4.0771 |
| H16 |
2.1562 |
3.1258 |
3.4384 |
2.6511 |
1.0931 |
3.9180 |
2.1860 |
2.9991 |
2.5496 |
3.9943 |
4.2877 |
3.6982 |
2.5631 |
3.6982 |
1.7538 |
| 4.5879 |
4.7062 |
2.3408 |
2.9950 |
4.0771 |
2.8326 |
| H17 |
3.3579 |
2.1694 |
2.1870 |
3.8721 |
3.6021 |
1.0921 |
2.8371 |
3.4444 |
4.2511 |
2.4383 |
2.8008 |
2.3408 |
4.9134 |
4.0771 |
3.9554 |
4.5879 |
| 1.7538 |
3.7574 |
2.5631 |
3.7574 |
4.2877 |
| H18 |
3.1258 |
2.1562 |
2.1860 |
2.9991 |
3.9180 |
1.0931 |
3.4384 |
2.6511 |
3.9943 |
2.5496 |
2.3408 |
2.9950 |
4.0771 |
2.8326 |
4.5879 |
4.7062 |
1.7538 |
| 4.2877 |
3.6982 |
2.5631 |
3.6982 |
| H19 |
3.3579 |
2.1694 |
3.8721 |
3.6021 |
2.1870 |
3.4444 |
1.0921 |
2.8371 |
4.2511 |
2.4383 |
4.9134 |
4.0771 |
3.9554 |
4.5879 |
2.8008 |
2.3408 |
3.7574 |
4.2877 |
| 1.7538 |
3.7574 |
2.5631 |
| H20 |
3.1258 |
2.1562 |
2.9991 |
3.9180 |
2.1860 |
2.6511 |
1.0931 |
3.4384 |
3.9943 |
2.5496 |
4.0771 |
2.8326 |
4.5879 |
4.7062 |
2.3408 |
2.9950 |
2.5631 |
3.6982 |
1.7538 |
| 4.2877 |
3.6982 |
| H21 |
3.3579 |
2.1694 |
3.6021 |
2.1870 |
3.8721 |
2.8371 |
3.4444 |
1.0921 |
4.2511 |
2.4383 |
3.9554 |
4.5879 |
2.8008 |
2.3408 |
4.9134 |
4.0771 |
3.7574 |
2.5631 |
3.7574 |
4.2877 |
| 1.7538 |
| H22 |
3.1258 |
2.1562 |
3.9180 |
2.1860 |
2.9991 |
3.4384 |
2.6511 |
1.0931 |
3.9943 |
2.5496 |
4.5879 |
4.7062 |
2.3408 |
2.9950 |
4.0771 |
2.8326 |
4.2877 |
3.6982 |
2.5631 |
3.6982 |
1.7538 |
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Maximum atom distance is 4.9134Å
between atoms H11 and H19.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C6 |
109.099 |
|
C1 |
C4 |
C8 |
109.099 |
|
C1 |
C5 |
C7 |
109.099 |
|
C2 |
C6 |
C3 |
109.099 |
|
C2 |
C7 |
C5 |
109.099 |
|
C2 |
C8 |
C4 |
109.099 |
|
C3 |
C1 |
C4 |
108.771 |
|
C3 |
C1 |
C5 |
108.771 |
|
C4 |
C1 |
C5 |
108.771 |
|
C6 |
C2 |
C7 |
108.771 |
|
C6 |
C2 |
C8 |
108.771 |
|
C7 |
C2 |
C8 |
108.771 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H11 |
110.331 |
|
C1 |
C3 |
H12 |
109.232 |
|
C1 |
C4 |
H13 |
110.331 |
|
C1 |
C4 |
H14 |
109.232 |
|
C1 |
C5 |
H15 |
110.331 |
|
C1 |
C5 |
H17 |
68.489 |
|
C2 |
C6 |
H17 |
110.331 |
|
C2 |
C6 |
H18 |
109.232 |
|
C2 |
C7 |
H19 |
110.331 |
|
C2 |
C7 |
H20 |
109.232 |
|
C2 |
C8 |
H21 |
110.331 |
|
C2 |
C8 |
H22 |
109.232 |
|
C3 |
C1 |
H9 |
110.163 |
|
C3 |
C6 |
H17 |
110.765 |
|
C3 |
C6 |
H18 |
110.632 |
|
C4 |
C1 |
H9 |
110.163 |
|
C4 |
C8 |
H21 |
110.765 |
|
C4 |
C8 |
H22 |
110.632 |
|
C5 |
C1 |
H9 |
110.163 |
|
C5 |
C7 |
H19 |
110.765 |
|
C5 |
C7 |
H20 |
110.632 |
|
C6 |
C2 |
H10 |
110.163 |
|
C6 |
C3 |
H11 |
110.765 |
|
C6 |
C3 |
H12 |
110.632 |
|
C7 |
C2 |
H10 |
110.163 |
|
C7 |
C5 |
H15 |
110.765 |
|
C7 |
C5 |
H16 |
110.632 |
|
C8 |
C2 |
H10 |
110.163 |
|
C8 |
C4 |
H13 |
110.765 |
|
C8 |
C4 |
H14 |
110.632 |
|
H11 |
C3 |
H12 |
106.754 |
|
H13 |
C4 |
H14 |
106.754 |
|
H15 |
C5 |
H16 |
106.754 |
|
H17 |
C6 |
H18 |
106.754 |
|
H19 |
C7 |
H20 |
106.754 |
|
H21 |
C8 |
H22 |
106.754 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.