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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
PBEPBE/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 |
1.3062 |
|
1.3062 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
-1.3062 |
|
-1.3062 |
0.0000 |
0.0000 |
| C3 |
-0.0447 |
1.4583 |
0.7833 |
|
0.7833 |
1.3614 |
0.5247 |
| C4 |
1.2853 |
-0.6904 |
0.7833 |
|
0.7833 |
-1.1351 |
0.9167 |
| C5 |
-1.2406 |
-0.7679 |
0.7833 |
|
0.7833 |
-0.2263 |
-1.4413 |
| C6 |
0.0447 |
1.4583 |
-0.7833 |
|
-0.7833 |
1.3267 |
0.6071 |
| C7 |
-1.2853 |
-0.6904 |
-0.7833 |
|
-0.7833 |
-0.1375 |
-1.4525 |
| C8 |
1.2406 |
-0.7679 |
-0.7833 |
|
-0.7833 |
-1.1891 |
0.8454 |
| H9 |
0.0000 |
0.0000 |
2.4127 |
|
2.4127 |
0.0000 |
0.0000 |
| H10 |
0.0000 |
0.0000 |
-2.4127 |
|
-2.4127 |
0.0000 |
0.0000 |
| H11 |
0.7944 |
2.0318 |
1.2190 |
|
1.2190 |
1.5643 |
1.5206 |
| H12 |
-0.9854 |
1.9345 |
1.1179 |
|
1.1179 |
2.1653 |
-0.1574 |
| H13 |
1.3624 |
-1.7038 |
1.2190 |
|
1.2190 |
-2.0990 |
0.5944 |
| H14 |
2.1680 |
-0.1139 |
1.1179 |
|
1.1179 |
-0.9463 |
1.9539 |
| H15 |
-2.1567 |
-0.3279 |
1.2190 |
|
1.2190 |
0.5347 |
-2.1150 |
| H16 |
-1.1826 |
-1.8206 |
1.1179 |
|
1.1179 |
-1.2190 |
-1.7965 |
| H17 |
-0.7944 |
2.0318 |
-1.2190 |
|
-1.2190 |
2.1808 |
0.0563 |
| H18 |
0.9854 |
1.9345 |
-1.1179 |
|
-1.1179 |
1.4005 |
1.6588 |
| H19 |
-1.3624 |
-1.7038 |
-1.2190 |
|
-1.2190 |
-1.0416 |
-1.9168 |
| H20 |
-2.1680 |
-0.1139 |
-1.1179 |
|
-1.1179 |
0.7363 |
-2.0423 |
| H21 |
2.1567 |
-0.3279 |
-1.2190 |
|
-1.2190 |
-1.1392 |
1.8605 |
| H22 |
1.1826 |
-1.8206 |
-1.1179 |
|
-1.1179 |
-2.1369 |
0.3835 |
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 |
| 2.6125 |
1.5499 |
1.5499 |
1.5499 |
2.5485 |
2.5485 |
2.5485 |
1.1065 |
3.7190 |
2.1833 |
2.1792 |
2.1833 |
2.1792 |
2.1833 |
2.1792 |
3.3370 |
3.2542 |
3.3370 |
3.2542 |
3.3370 |
3.2542 |
| C2 |
2.6125 |
| 2.5485 |
2.5485 |
2.5485 |
1.5499 |
1.5499 |
1.5499 |
3.7190 |
1.1065 |
3.3370 |
3.2542 |
3.3370 |
3.2542 |
3.3370 |
3.2542 |
2.1833 |
2.1792 |
2.1833 |
2.1792 |
2.1833 |
2.1792 |
| C3 |
1.5499 |
2.5485 |
| 2.5270 |
2.5270 |
1.5691 |
2.9343 |
3.0103 |
2.1872 |
3.5133 |
1.1058 |
1.1061 |
3.4884 |
2.7350 |
2.8002 |
3.4868 |
2.2136 |
2.2141 |
3.9679 |
3.2549 |
3.4708 |
3.9840 |
| C4 |
1.5499 |
2.5485 |
2.5270 |
| 2.5270 |
2.9343 |
3.0103 |
1.5691 |
2.1872 |
3.5133 |
2.8002 |
3.4868 |
1.1058 |
1.1061 |
3.4884 |
2.7350 |
3.9679 |
3.2549 |
3.4708 |
3.9840 |
2.2136 |
2.2141 |
| C5 |
1.5499 |
2.5485 |
2.5270 |
2.5270 |
| 3.0103 |
1.5691 |
2.9343 |
2.1872 |
3.5133 |
3.4884 |
2.7350 |
2.8002 |
3.4868 |
1.1058 |
1.1061 |
3.4708 |
3.9840 |
2.2136 |
2.2141 |
3.9679 |
3.2549 |
| C6 |
2.5485 |
1.5499 |
1.5691 |
2.9343 |
3.0103 |
| 2.5270 |
2.5270 |
3.5133 |
2.1872 |
2.2136 |
2.2141 |
3.9679 |
3.2549 |
3.4708 |
3.9840 |
1.1058 |
1.1061 |
3.4884 |
2.7350 |
2.8002 |
3.4868 |
| C7 |
2.5485 |
1.5499 |
2.9343 |
3.0103 |
1.5691 |
2.5270 |
| 2.5270 |
3.5133 |
2.1872 |
3.9679 |
3.2549 |
3.4708 |
3.9840 |
2.2136 |
2.2141 |
2.8002 |
3.4868 |
1.1058 |
1.1061 |
3.4884 |
2.7350 |
| C8 |
2.5485 |
1.5499 |
3.0103 |
1.5691 |
2.9343 |
2.5270 |
2.5270 |
| 3.5133 |
2.1872 |
3.4708 |
3.9840 |
2.2136 |
2.2141 |
3.9679 |
3.2549 |
3.4884 |
2.7350 |
2.8002 |
3.4868 |
1.1058 |
1.1061 |
| H9 |
1.1065 |
3.7190 |
2.1872 |
2.1872 |
2.1872 |
3.5133 |
3.5133 |
3.5133 |
| 4.8255 |
2.4868 |
2.5278 |
2.4868 |
2.5278 |
2.4868 |
2.5278 |
4.2366 |
4.1447 |
4.2366 |
4.1447 |
4.2366 |
4.1447 |
| H10 |
3.7190 |
1.1065 |
3.5133 |
3.5133 |
3.5133 |
2.1872 |
2.1872 |
2.1872 |
4.8255 |
| 4.2366 |
4.1447 |
4.2366 |
4.1447 |
4.2366 |
4.1447 |
2.4868 |
2.5278 |
2.4868 |
2.5278 |
2.4868 |
2.5278 |
| H11 |
2.1833 |
3.3370 |
1.1058 |
2.8002 |
3.4884 |
2.2136 |
3.9679 |
3.4708 |
2.4868 |
4.2366 |
| 1.7853 |
3.7785 |
2.5497 |
3.7785 |
4.3312 |
2.9100 |
2.3467 |
4.9548 |
4.3406 |
3.6562 |
4.5224 |
| H12 |
2.1792 |
3.2542 |
1.1061 |
3.4868 |
2.7350 |
2.2141 |
3.2549 |
3.9840 |
2.5278 |
4.1447 |
1.7853 |
| 4.3312 |
3.7603 |
2.5497 |
3.7603 |
2.3467 |
2.9803 |
4.3406 |
3.2547 |
4.5224 |
4.8785 |
| H13 |
2.1833 |
3.3370 |
3.4884 |
1.1058 |
2.8002 |
3.9679 |
3.4708 |
2.2136 |
2.4868 |
4.2366 |
3.7785 |
4.3312 |
| 1.7853 |
3.7785 |
2.5497 |
4.9548 |
4.3406 |
3.6562 |
4.5224 |
2.9100 |
2.3467 |
| H14 |
2.1792 |
3.2542 |
2.7350 |
1.1061 |
3.4868 |
3.2549 |
3.9840 |
2.2141 |
2.5278 |
4.1447 |
2.5497 |
3.7603 |
1.7853 |
| 4.3312 |
3.7603 |
4.3406 |
3.2547 |
4.5224 |
4.8785 |
2.3467 |
2.9803 |
| H15 |
2.1833 |
3.3370 |
2.8002 |
3.4884 |
1.1058 |
3.4708 |
2.2136 |
3.9679 |
2.4868 |
4.2366 |
3.7785 |
2.5497 |
3.7785 |
4.3312 |
| 1.7853 |
3.6562 |
4.5224 |
2.9100 |
2.3467 |
4.9548 |
4.3406 |
| H16 |
2.1792 |
3.2542 |
3.4868 |
2.7350 |
1.1061 |
3.9840 |
2.2141 |
3.2549 |
2.5278 |
4.1447 |
4.3312 |
3.7603 |
2.5497 |
3.7603 |
1.7853 |
| 4.5224 |
4.8785 |
2.3467 |
2.9803 |
4.3406 |
3.2547 |
| H17 |
3.3370 |
2.1833 |
2.2136 |
3.9679 |
3.4708 |
1.1058 |
2.8002 |
3.4884 |
4.2366 |
2.4868 |
2.9100 |
2.3467 |
4.9548 |
4.3406 |
3.6562 |
4.5224 |
| 1.7853 |
3.7785 |
2.5497 |
3.7785 |
4.3312 |
| H18 |
3.2542 |
2.1792 |
2.2141 |
3.2549 |
3.9840 |
1.1061 |
3.4868 |
2.7350 |
4.1447 |
2.5278 |
2.3467 |
2.9803 |
4.3406 |
3.2547 |
4.5224 |
4.8785 |
1.7853 |
| 4.3312 |
3.7603 |
2.5497 |
3.7603 |
| H19 |
3.3370 |
2.1833 |
3.9679 |
3.4708 |
2.2136 |
3.4884 |
1.1058 |
2.8002 |
4.2366 |
2.4868 |
4.9548 |
4.3406 |
3.6562 |
4.5224 |
2.9100 |
2.3467 |
3.7785 |
4.3312 |
| 1.7853 |
3.7785 |
2.5497 |
| H20 |
3.2542 |
2.1792 |
3.2549 |
3.9840 |
2.2141 |
2.7350 |
1.1061 |
3.4868 |
4.1447 |
2.5278 |
4.3406 |
3.2547 |
4.5224 |
4.8785 |
2.3467 |
2.9803 |
2.5497 |
3.7603 |
1.7853 |
| 4.3312 |
3.7603 |
| H21 |
3.3370 |
2.1833 |
3.4708 |
2.2136 |
3.9679 |
2.8002 |
3.4884 |
1.1058 |
4.2366 |
2.4868 |
3.6562 |
4.5224 |
2.9100 |
2.3467 |
4.9548 |
4.3406 |
3.7785 |
2.5497 |
3.7785 |
4.3312 |
| 1.7853 |
| H22 |
3.2542 |
2.1792 |
3.9840 |
2.2141 |
3.2549 |
3.4868 |
2.7350 |
1.1061 |
4.1447 |
2.5278 |
4.5224 |
4.8785 |
2.3467 |
2.9803 |
4.3406 |
3.2547 |
4.3312 |
3.7603 |
2.5497 |
3.7603 |
1.7853 |
|
Maximum atom distance is 4.9548Å
between atoms H11 and H19.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C6 |
109.586 |
|
C1 |
C4 |
C8 |
109.586 |
|
C1 |
C5 |
C7 |
109.586 |
|
C2 |
C6 |
C3 |
109.586 |
|
C2 |
C7 |
C5 |
109.586 |
|
C2 |
C8 |
C4 |
109.586 |
|
C3 |
C1 |
C4 |
109.222 |
|
C3 |
C1 |
C5 |
109.222 |
|
C4 |
C1 |
C5 |
109.222 |
|
C6 |
C2 |
C7 |
109.222 |
|
C6 |
C2 |
C8 |
109.222 |
|
C7 |
C2 |
C8 |
109.222 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H11 |
109.457 |
|
C1 |
C3 |
H12 |
109.120 |
|
C1 |
C4 |
H13 |
109.457 |
|
C1 |
C4 |
H14 |
109.120 |
|
C1 |
C5 |
H15 |
109.457 |
|
C1 |
C5 |
H17 |
72.068 |
|
C2 |
C6 |
H17 |
109.457 |
|
C2 |
C6 |
H18 |
109.120 |
|
C2 |
C7 |
H19 |
109.457 |
|
C2 |
C7 |
H20 |
109.120 |
|
C2 |
C8 |
H21 |
109.457 |
|
C2 |
C8 |
H22 |
109.120 |
|
C3 |
C1 |
H9 |
109.719 |
|
C3 |
C6 |
H17 |
110.494 |
|
C3 |
C6 |
H18 |
110.517 |
|
C4 |
C1 |
H9 |
109.719 |
|
C4 |
C8 |
H21 |
110.494 |
|
C4 |
C8 |
H22 |
110.517 |
|
C5 |
C1 |
H9 |
109.719 |
|
C5 |
C7 |
H19 |
110.494 |
|
C5 |
C7 |
H20 |
110.517 |
|
C6 |
C2 |
H10 |
109.719 |
|
C6 |
C3 |
H11 |
110.494 |
|
C6 |
C3 |
H12 |
110.517 |
|
C7 |
C2 |
H10 |
109.719 |
|
C7 |
C5 |
H15 |
110.494 |
|
C7 |
C5 |
H16 |
110.517 |
|
C8 |
C2 |
H10 |
109.719 |
|
C8 |
C4 |
H13 |
110.494 |
|
C8 |
C4 |
H14 |
110.517 |
|
H11 |
C3 |
H12 |
107.629 |
|
H13 |
C4 |
H14 |
107.629 |
|
H15 |
C5 |
H16 |
107.629 |
|
H17 |
C6 |
H18 |
107.629 |
|
H19 |
C7 |
H20 |
107.629 |
|
H21 |
C8 |
H22 |
107.629 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.