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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
CCD/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 |
1.2949 |
|
1.2949 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
-1.2949 |
|
-1.2949 |
0.0000 |
0.0000 |
| C3 |
-0.1081 |
1.4395 |
0.7678 |
|
0.7678 |
-0.2858 |
1.4150 |
| C4 |
1.3007 |
-0.6261 |
0.7678 |
|
0.7678 |
1.3683 |
-0.4600 |
| C5 |
-1.1926 |
-0.8134 |
0.7678 |
|
0.7678 |
-1.0825 |
-0.9550 |
| C6 |
0.1081 |
1.4395 |
-0.7678 |
|
-0.7678 |
-0.0713 |
1.4418 |
| C7 |
-1.3007 |
-0.6261 |
-0.7678 |
|
-0.7678 |
-1.2130 |
-0.7826 |
| C8 |
1.1926 |
-0.8134 |
-0.7678 |
|
-0.7678 |
1.2843 |
-0.6592 |
| H9 |
0.0000 |
0.0000 |
2.3875 |
|
2.3875 |
0.0000 |
0.0000 |
| H10 |
0.0000 |
0.0000 |
-2.3875 |
|
-2.3875 |
0.0000 |
0.0000 |
| H11 |
0.6267 |
2.0787 |
1.2620 |
|
1.2620 |
0.3641 |
2.1404 |
| H12 |
-1.0933 |
1.8419 |
1.0179 |
|
1.0179 |
-1.3133 |
1.6920 |
| H13 |
1.4868 |
-1.5821 |
1.2620 |
|
1.2620 |
1.6716 |
-1.3855 |
| H14 |
2.1417 |
0.0259 |
1.0179 |
|
1.0179 |
2.1220 |
0.2913 |
| H15 |
-2.1136 |
-0.4966 |
1.2620 |
|
1.2620 |
-2.0357 |
-0.7549 |
| H16 |
-1.0485 |
-1.8677 |
1.0179 |
|
1.0179 |
-0.8087 |
-1.9834 |
| H17 |
-0.6267 |
2.0787 |
-1.2620 |
|
-1.2620 |
-0.8797 |
1.9849 |
| H18 |
1.0933 |
1.8419 |
-1.0179 |
|
-1.0179 |
0.8564 |
1.9632 |
| H19 |
-1.4868 |
-1.5821 |
-1.2620 |
|
-1.2620 |
-1.2791 |
-1.7543 |
| H20 |
-2.1417 |
0.0259 |
-1.0179 |
|
-1.0179 |
-2.1284 |
-0.2400 |
| H21 |
2.1136 |
-0.4966 |
-1.2620 |
|
-1.2620 |
2.1589 |
-0.2306 |
| H22 |
1.0485 |
-1.8677 |
-1.0179 |
|
-1.0179 |
1.2720 |
-1.7233 |
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 |
| 2.5897 |
1.5368 |
1.5368 |
1.5368 |
2.5176 |
2.5176 |
2.5176 |
1.0926 |
3.6823 |
2.1714 |
2.1597 |
2.1714 |
2.1597 |
2.1714 |
2.1597 |
3.3543 |
3.1522 |
3.3543 |
3.1522 |
3.3543 |
3.1522 |
| C2 |
2.5897 |
| 2.5176 |
2.5176 |
2.5176 |
1.5368 |
1.5368 |
1.5368 |
3.6823 |
1.0926 |
3.3543 |
3.1522 |
3.3543 |
3.1522 |
3.3543 |
3.1522 |
2.1714 |
2.1597 |
2.1714 |
2.1597 |
2.1714 |
2.1597 |
| C3 |
1.5368 |
2.5176 |
| 2.5003 |
2.5003 |
1.5506 |
2.8367 |
3.0208 |
2.1697 |
3.4698 |
1.0922 |
1.0932 |
3.4523 |
2.6688 |
2.8310 |
3.4474 |
2.1903 |
2.1895 |
3.8924 |
3.0533 |
3.5783 |
3.9325 |
| C4 |
1.5368 |
2.5176 |
2.5003 |
| 2.5003 |
2.8367 |
3.0208 |
1.5506 |
2.1697 |
3.4698 |
2.8310 |
3.4474 |
1.0922 |
1.0932 |
3.4523 |
2.6688 |
3.8924 |
3.0533 |
3.5783 |
3.9325 |
2.1903 |
2.1895 |
| C5 |
1.5368 |
2.5176 |
2.5003 |
2.5003 |
| 3.0208 |
1.5506 |
2.8367 |
2.1697 |
3.4698 |
3.4523 |
2.6688 |
2.8310 |
3.4474 |
1.0922 |
1.0932 |
3.5783 |
3.9325 |
2.1903 |
2.1895 |
3.8924 |
3.0533 |
| C6 |
2.5176 |
1.5368 |
1.5506 |
2.8367 |
3.0208 |
| 2.5003 |
2.5003 |
3.4698 |
2.1697 |
2.1903 |
2.1895 |
3.8924 |
3.0533 |
3.5783 |
3.9325 |
1.0922 |
1.0932 |
3.4523 |
2.6688 |
2.8310 |
3.4474 |
| C7 |
2.5176 |
1.5368 |
2.8367 |
3.0208 |
1.5506 |
2.5003 |
| 2.5003 |
3.4698 |
2.1697 |
3.8924 |
3.0533 |
3.5783 |
3.9325 |
2.1903 |
2.1895 |
2.8310 |
3.4474 |
1.0922 |
1.0932 |
3.4523 |
2.6688 |
| C8 |
2.5176 |
1.5368 |
3.0208 |
1.5506 |
2.8367 |
2.5003 |
2.5003 |
| 3.4698 |
2.1697 |
3.5783 |
3.9325 |
2.1903 |
2.1895 |
3.8924 |
3.0533 |
3.4523 |
2.6688 |
2.8310 |
3.4474 |
1.0922 |
1.0932 |
| H9 |
1.0926 |
3.6823 |
2.1697 |
2.1697 |
2.1697 |
3.4698 |
3.4698 |
3.4698 |
| 4.7750 |
2.4455 |
2.5423 |
2.4455 |
2.5423 |
2.4455 |
2.5423 |
4.2465 |
4.0230 |
4.2465 |
4.0230 |
4.2465 |
4.0230 |
| H10 |
3.6823 |
1.0926 |
3.4698 |
3.4698 |
3.4698 |
2.1697 |
2.1697 |
2.1697 |
4.7750 |
| 4.2465 |
4.0230 |
4.2465 |
4.0230 |
4.2465 |
4.0230 |
2.4455 |
2.5423 |
2.4455 |
2.5423 |
2.4455 |
2.5423 |
| H11 |
2.1714 |
3.3543 |
1.0922 |
2.8310 |
3.4523 |
2.1903 |
3.8924 |
3.5783 |
2.4455 |
4.2465 |
| 1.7533 |
3.7605 |
2.5630 |
3.7605 |
4.2942 |
2.8181 |
2.3392 |
4.9233 |
4.1324 |
3.9004 |
4.5771 |
| H12 |
2.1597 |
3.1522 |
1.0932 |
3.4474 |
2.6688 |
2.1895 |
3.0533 |
3.9325 |
2.5423 |
4.0230 |
1.7533 |
| 4.2942 |
3.7099 |
2.5630 |
3.7099 |
2.3392 |
2.9876 |
4.1324 |
2.9226 |
4.5771 |
4.7427 |
| H13 |
2.1714 |
3.3543 |
3.4523 |
1.0922 |
2.8310 |
3.8924 |
3.5783 |
2.1903 |
2.4455 |
4.2465 |
3.7605 |
4.2942 |
| 1.7533 |
3.7605 |
2.5630 |
4.9233 |
4.1324 |
3.9004 |
4.5771 |
2.8181 |
2.3392 |
| H14 |
2.1597 |
3.1522 |
2.6688 |
1.0932 |
3.4474 |
3.0533 |
3.9325 |
2.1895 |
2.5423 |
4.0230 |
2.5630 |
3.7099 |
1.7533 |
| 4.2942 |
3.7099 |
4.1324 |
2.9226 |
4.5771 |
4.7427 |
2.3392 |
2.9876 |
| H15 |
2.1714 |
3.3543 |
2.8310 |
3.4523 |
1.0922 |
3.5783 |
2.1903 |
3.8924 |
2.4455 |
4.2465 |
3.7605 |
2.5630 |
3.7605 |
4.2942 |
| 1.7533 |
3.9004 |
4.5771 |
2.8181 |
2.3392 |
4.9233 |
4.1324 |
| H16 |
2.1597 |
3.1522 |
3.4474 |
2.6688 |
1.0932 |
3.9325 |
2.1895 |
3.0533 |
2.5423 |
4.0230 |
4.2942 |
3.7099 |
2.5630 |
3.7099 |
1.7533 |
| 4.5771 |
4.7427 |
2.3392 |
2.9876 |
4.1324 |
2.9226 |
| H17 |
3.3543 |
2.1714 |
2.1903 |
3.8924 |
3.5783 |
1.0922 |
2.8310 |
3.4523 |
4.2465 |
2.4455 |
2.8181 |
2.3392 |
4.9233 |
4.1324 |
3.9004 |
4.5771 |
| 1.7533 |
3.7605 |
2.5630 |
3.7605 |
4.2942 |
| H18 |
3.1522 |
2.1597 |
2.1895 |
3.0533 |
3.9325 |
1.0932 |
3.4474 |
2.6688 |
4.0230 |
2.5423 |
2.3392 |
2.9876 |
4.1324 |
2.9226 |
4.5771 |
4.7427 |
1.7533 |
| 4.2942 |
3.7099 |
2.5630 |
3.7099 |
| H19 |
3.3543 |
2.1714 |
3.8924 |
3.5783 |
2.1903 |
3.4523 |
1.0922 |
2.8310 |
4.2465 |
2.4455 |
4.9233 |
4.1324 |
3.9004 |
4.5771 |
2.8181 |
2.3392 |
3.7605 |
4.2942 |
| 1.7533 |
3.7605 |
2.5630 |
| H20 |
3.1522 |
2.1597 |
3.0533 |
3.9325 |
2.1895 |
2.6688 |
1.0932 |
3.4474 |
4.0230 |
2.5423 |
4.1324 |
2.9226 |
4.5771 |
4.7427 |
2.3392 |
2.9876 |
2.5630 |
3.7099 |
1.7533 |
| 4.2942 |
3.7099 |
| H21 |
3.3543 |
2.1714 |
3.5783 |
2.1903 |
3.8924 |
2.8310 |
3.4523 |
1.0922 |
4.2465 |
2.4455 |
3.9004 |
4.5771 |
2.8181 |
2.3392 |
4.9233 |
4.1324 |
3.7605 |
2.5630 |
3.7605 |
4.2942 |
| 1.7533 |
| H22 |
3.1522 |
2.1597 |
3.9325 |
2.1895 |
3.0533 |
3.4474 |
2.6688 |
1.0932 |
4.0230 |
2.5423 |
4.5771 |
4.7427 |
2.3392 |
2.9876 |
4.1324 |
2.9226 |
4.2942 |
3.7099 |
2.5630 |
3.7099 |
1.7533 |
|
Maximum atom distance is 4.9233Å
between atoms H11 and H19.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C6 |
109.258 |
|
C1 |
C4 |
C8 |
109.258 |
|
C1 |
C5 |
C7 |
109.258 |
|
C2 |
C6 |
C3 |
109.258 |
|
C2 |
C7 |
C5 |
109.258 |
|
C2 |
C8 |
C4 |
109.258 |
|
C3 |
C1 |
C4 |
108.877 |
|
C3 |
C1 |
C5 |
108.877 |
|
C4 |
C1 |
C5 |
108.877 |
|
C6 |
C2 |
C7 |
108.877 |
|
C6 |
C2 |
C8 |
108.877 |
|
C7 |
C2 |
C8 |
108.877 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H11 |
110.223 |
|
C1 |
C3 |
H12 |
109.247 |
|
C1 |
C4 |
H13 |
110.223 |
|
C1 |
C4 |
H14 |
109.247 |
|
C1 |
C5 |
H15 |
110.223 |
|
C1 |
C5 |
H17 |
69.149 |
|
C2 |
C6 |
H17 |
110.223 |
|
C2 |
C6 |
H18 |
109.247 |
|
C2 |
C7 |
H19 |
110.223 |
|
C2 |
C7 |
H20 |
109.247 |
|
C2 |
C8 |
H21 |
110.223 |
|
C2 |
C8 |
H22 |
109.247 |
|
C3 |
C1 |
H9 |
110.059 |
|
C3 |
C6 |
H17 |
110.750 |
|
C3 |
C6 |
H18 |
110.625 |
|
C4 |
C1 |
H9 |
110.059 |
|
C4 |
C8 |
H21 |
110.750 |
|
C4 |
C8 |
H22 |
110.625 |
|
C5 |
C1 |
H9 |
110.059 |
|
C5 |
C7 |
H19 |
110.750 |
|
C5 |
C7 |
H20 |
110.625 |
|
C6 |
C2 |
H10 |
110.059 |
|
C6 |
C3 |
H11 |
110.750 |
|
C6 |
C3 |
H12 |
110.625 |
|
C7 |
C2 |
H10 |
110.059 |
|
C7 |
C5 |
H15 |
110.750 |
|
C7 |
C5 |
H16 |
110.625 |
|
C8 |
C2 |
H10 |
110.059 |
|
C8 |
C4 |
H13 |
110.750 |
|
C8 |
C4 |
H14 |
110.625 |
|
H11 |
C3 |
H12 |
106.703 |
|
H13 |
C4 |
H14 |
106.703 |
|
H15 |
C5 |
H16 |
106.703 |
|
H17 |
C6 |
H18 |
106.703 |
|
H19 |
C7 |
H20 |
106.703 |
|
H21 |
C8 |
H22 |
106.703 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.