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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
CBS-Q
Point group is D3
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
1.2906 |
|
-0.0000 |
1.2906 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
-1.2906 |
|
0.0000 |
-1.2906 |
-0.0000 |
| C3 |
-0.1065 |
1.4343 |
0.7667 |
|
1.4343 |
0.7667 |
0.1065 |
| C4 |
1.2954 |
-0.6249 |
0.7667 |
|
-0.6249 |
0.7667 |
-1.2954 |
| C5 |
-1.1889 |
-0.8094 |
0.7667 |
|
-0.8094 |
0.7667 |
1.1889 |
| C6 |
0.1065 |
1.4343 |
-0.7667 |
|
1.4343 |
-0.7667 |
-0.1065 |
| C7 |
-1.2954 |
-0.6249 |
-0.7667 |
|
-0.6249 |
-0.7667 |
1.2954 |
| C8 |
1.1889 |
-0.8094 |
-0.7667 |
|
-0.8094 |
-0.7667 |
-1.1889 |
| H9 |
0.0000 |
0.0000 |
2.3966 |
|
-0.0000 |
2.3966 |
0.0000 |
| H10 |
0.0000 |
0.0000 |
-2.3966 |
|
0.0000 |
-2.3966 |
-0.0000 |
| H11 |
0.7324 |
2.0337 |
1.1700 |
|
2.0337 |
1.1700 |
-0.7324 |
| H12 |
-1.0420 |
1.9335 |
1.2042 |
|
1.9335 |
1.2042 |
1.0420 |
| H13 |
1.3950 |
-1.6512 |
1.1700 |
|
-1.6512 |
1.1700 |
-1.3950 |
| H14 |
2.1954 |
-0.0644 |
1.2042 |
|
-0.0644 |
1.2042 |
-2.1954 |
| H15 |
-2.1275 |
-0.3826 |
1.1700 |
|
-0.3826 |
1.1700 |
2.1275 |
| H16 |
-1.1535 |
-1.8691 |
1.2042 |
|
-1.8691 |
1.2042 |
1.1535 |
| H17 |
-0.7324 |
2.0337 |
-1.1700 |
|
2.0337 |
-1.1700 |
0.7325 |
| H18 |
1.0420 |
1.9335 |
-1.2042 |
|
1.9335 |
-1.2042 |
-1.0420 |
| H19 |
-1.3950 |
-1.6512 |
-1.1700 |
|
-1.6512 |
-1.1700 |
1.3950 |
| H20 |
-2.1954 |
-0.0644 |
-1.2042 |
|
-0.0644 |
-1.2042 |
2.1954 |
| H21 |
2.1275 |
-0.3826 |
-1.1700 |
|
-0.3825 |
-1.1700 |
-2.1275 |
| H22 |
1.1535 |
-1.8691 |
-1.2042 |
|
-1.8691 |
-1.2042 |
-1.1535 |
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 |
| 2.5811 |
1.5307 |
1.5307 |
1.5307 |
2.5102 |
2.5102 |
2.5102 |
1.1061 |
3.6872 |
2.1650 |
2.1981 |
2.1650 |
2.1981 |
2.1650 |
2.1981 |
3.2752 |
3.3238 |
3.2752 |
3.3238 |
3.2752 |
3.3238 |
| C2 |
2.5811 |
| 2.5102 |
2.5102 |
2.5102 |
1.5307 |
1.5307 |
1.5307 |
3.6872 |
1.1061 |
3.2752 |
3.3238 |
3.2752 |
3.3238 |
3.2752 |
3.3238 |
2.1650 |
2.1981 |
2.1650 |
2.1981 |
2.1650 |
2.1981 |
| C3 |
1.5307 |
2.5102 |
| 2.4911 |
2.4911 |
1.5482 |
2.8294 |
3.0106 |
2.1737 |
3.4750 |
1.1072 |
1.1470 |
3.4551 |
2.7814 |
2.7474 |
3.4928 |
2.1219 |
2.3351 |
3.8641 |
3.2395 |
3.4703 |
4.0478 |
| C4 |
1.5307 |
2.5102 |
2.4911 |
| 2.4911 |
2.8294 |
3.0106 |
1.5482 |
2.1737 |
3.4750 |
2.7474 |
3.4928 |
1.1072 |
1.1470 |
3.4551 |
2.7814 |
3.8641 |
3.2395 |
3.4703 |
4.0478 |
2.1219 |
2.3351 |
| C5 |
1.5307 |
2.5102 |
2.4911 |
2.4911 |
| 3.0106 |
1.5482 |
2.8294 |
2.1737 |
3.4750 |
3.4551 |
2.7814 |
2.7474 |
3.4928 |
1.1072 |
1.1470 |
3.4703 |
4.0478 |
2.1219 |
2.3351 |
3.8641 |
3.2395 |
| C6 |
2.5102 |
1.5307 |
1.5482 |
2.8294 |
3.0106 |
| 2.4911 |
2.4911 |
3.4750 |
2.1737 |
2.1219 |
2.3351 |
3.8641 |
3.2395 |
3.4703 |
4.0478 |
1.1072 |
1.1470 |
3.4551 |
2.7814 |
2.7474 |
3.4928 |
| C7 |
2.5102 |
1.5307 |
2.8294 |
3.0106 |
1.5482 |
2.4911 |
| 2.4911 |
3.4750 |
2.1737 |
3.8641 |
3.2395 |
3.4703 |
4.0478 |
2.1219 |
2.3351 |
2.7474 |
3.4928 |
1.1072 |
1.1470 |
3.4551 |
2.7814 |
| C8 |
2.5102 |
1.5307 |
3.0106 |
1.5482 |
2.8294 |
2.4911 |
2.4911 |
| 3.4750 |
2.1737 |
3.4703 |
4.0478 |
2.1219 |
2.3351 |
3.8641 |
3.2395 |
3.4551 |
2.7814 |
2.7474 |
3.4928 |
1.1072 |
1.1470 |
| H9 |
1.1061 |
3.6872 |
2.1737 |
2.1737 |
2.1737 |
3.4750 |
3.4750 |
3.4750 |
| 4.7932 |
2.4854 |
2.4992 |
2.4854 |
2.4992 |
2.4854 |
2.4992 |
4.1706 |
4.2178 |
4.1706 |
4.2178 |
4.1706 |
4.2178 |
| H10 |
3.6872 |
1.1061 |
3.4750 |
3.4750 |
3.4750 |
2.1737 |
2.1737 |
2.1737 |
4.7932 |
| 4.1706 |
4.2178 |
4.1706 |
4.2178 |
4.1706 |
4.2178 |
2.4854 |
2.4992 |
2.4854 |
2.4992 |
2.4854 |
2.4992 |
| H11 |
2.1650 |
3.2752 |
1.1072 |
2.7474 |
3.4551 |
2.1219 |
3.8641 |
3.4703 |
2.4854 |
4.1706 |
| 1.7776 |
3.7440 |
2.5580 |
3.7440 |
4.3347 |
2.7608 |
2.3964 |
4.8560 |
4.3141 |
3.6415 |
4.5876 |
| H12 |
2.1981 |
3.3238 |
1.1470 |
3.4928 |
2.7814 |
2.3351 |
3.2395 |
4.0478 |
2.4992 |
4.2178 |
1.7776 |
| 4.3347 |
3.8042 |
2.5580 |
3.8042 |
2.3964 |
3.1848 |
4.3141 |
3.3350 |
4.5876 |
5.0080 |
| H13 |
2.1650 |
3.2752 |
3.4551 |
1.1072 |
2.7474 |
3.8641 |
3.4703 |
2.1219 |
2.4854 |
4.1706 |
3.7440 |
4.3347 |
| 1.7776 |
3.7440 |
2.5580 |
4.8560 |
4.3141 |
3.6415 |
4.5876 |
2.7608 |
2.3964 |
| H14 |
2.1981 |
3.3238 |
2.7814 |
1.1470 |
3.4928 |
3.2395 |
4.0478 |
2.3351 |
2.4992 |
4.2178 |
2.5580 |
3.8042 |
1.7776 |
| 4.3347 |
3.8042 |
4.3141 |
3.3350 |
4.5876 |
5.0080 |
2.3964 |
3.1848 |
| H15 |
2.1650 |
3.2752 |
2.7474 |
3.4551 |
1.1072 |
3.4703 |
2.1219 |
3.8641 |
2.4854 |
4.1706 |
3.7440 |
2.5580 |
3.7440 |
4.3347 |
| 1.7776 |
3.6415 |
4.5876 |
2.7608 |
2.3964 |
4.8560 |
4.3141 |
| H16 |
2.1981 |
3.3238 |
3.4928 |
2.7814 |
1.1470 |
4.0478 |
2.3351 |
3.2395 |
2.4992 |
4.2178 |
4.3347 |
3.8042 |
2.5580 |
3.8042 |
1.7776 |
| 4.5876 |
5.0080 |
2.3964 |
3.1848 |
4.3141 |
3.3350 |
| H17 |
3.2752 |
2.1650 |
2.1219 |
3.8641 |
3.4703 |
1.1072 |
2.7474 |
3.4551 |
4.1706 |
2.4854 |
2.7608 |
2.3964 |
4.8560 |
4.3141 |
3.6415 |
4.5876 |
| 1.7776 |
3.7440 |
2.5580 |
3.7440 |
4.3347 |
| H18 |
3.3238 |
2.1981 |
2.3351 |
3.2395 |
4.0478 |
1.1470 |
3.4928 |
2.7814 |
4.2178 |
2.4992 |
2.3964 |
3.1848 |
4.3141 |
3.3350 |
4.5876 |
5.0080 |
1.7776 |
| 4.3347 |
3.8042 |
2.5580 |
3.8042 |
| H19 |
3.2752 |
2.1650 |
3.8641 |
3.4703 |
2.1219 |
3.4551 |
1.1072 |
2.7474 |
4.1706 |
2.4854 |
4.8560 |
4.3141 |
3.6415 |
4.5876 |
2.7608 |
2.3964 |
3.7440 |
4.3347 |
| 1.7776 |
3.7440 |
2.5580 |
| H20 |
3.3238 |
2.1981 |
3.2395 |
4.0478 |
2.3351 |
2.7814 |
1.1470 |
3.4928 |
4.2178 |
2.4992 |
4.3141 |
3.3350 |
4.5876 |
5.0080 |
2.3964 |
3.1848 |
2.5580 |
3.8042 |
1.7776 |
| 4.3347 |
3.8042 |
| H21 |
3.2752 |
2.1650 |
3.4703 |
2.1219 |
3.8641 |
2.7474 |
3.4551 |
1.1072 |
4.1706 |
2.4854 |
3.6415 |
4.5876 |
2.7608 |
2.3964 |
4.8560 |
4.3141 |
3.7440 |
2.5580 |
3.7440 |
4.3347 |
| 1.7776 |
| H22 |
3.3238 |
2.1981 |
4.0478 |
2.3351 |
3.2395 |
3.4928 |
2.7814 |
1.1470 |
4.2178 |
2.4992 |
4.5876 |
5.0080 |
2.3964 |
3.1848 |
4.3141 |
3.3350 |
4.3347 |
3.8042 |
2.5580 |
3.8042 |
1.7776 |
|
Maximum atom distance is 5.0080Å
between atoms H14 and H20.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C6 |
109.232 |
|
C1 |
C4 |
C8 |
109.232 |
|
C1 |
C5 |
C7 |
109.232 |
|
C2 |
C6 |
C3 |
109.232 |
|
C2 |
C7 |
C5 |
109.232 |
|
C2 |
C8 |
C4 |
109.232 |
|
C3 |
C1 |
C4 |
108.925 |
|
C3 |
C1 |
C5 |
108.925 |
|
C4 |
C1 |
C5 |
108.925 |
|
C6 |
C2 |
C7 |
108.925 |
|
C6 |
C2 |
C8 |
108.925 |
|
C7 |
C2 |
C8 |
108.925 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H11 |
109.267 |
|
C1 |
C3 |
H12 |
109.514 |
|
C1 |
C4 |
H13 |
109.267 |
|
C1 |
C4 |
H14 |
109.514 |
|
C1 |
C5 |
H15 |
109.267 |
|
C1 |
C5 |
H17 |
69.856 |
|
C2 |
C6 |
H17 |
109.267 |
|
C2 |
C6 |
H18 |
109.514 |
|
C2 |
C7 |
H19 |
109.267 |
|
C2 |
C7 |
H20 |
109.514 |
|
C2 |
C8 |
H21 |
109.267 |
|
C2 |
C8 |
H22 |
109.514 |
|
C3 |
C1 |
H9 |
110.012 |
|
C3 |
C6 |
H17 |
104.866 |
|
C3 |
C6 |
H18 |
119.335 |
|
C4 |
C1 |
H9 |
110.012 |
|
C4 |
C8 |
H21 |
104.866 |
|
C4 |
C8 |
H22 |
119.335 |
|
C5 |
C1 |
H9 |
110.012 |
|
C5 |
C7 |
H19 |
104.866 |
|
C5 |
C7 |
H20 |
119.335 |
|
C6 |
C2 |
H10 |
110.012 |
|
C6 |
C3 |
H11 |
104.866 |
|
C6 |
C3 |
H12 |
119.335 |
|
C7 |
C2 |
H10 |
110.012 |
|
C7 |
C5 |
H15 |
104.866 |
|
C7 |
C5 |
H16 |
119.335 |
|
C8 |
C2 |
H10 |
110.012 |
|
C8 |
C4 |
H13 |
104.866 |
|
C8 |
C4 |
H14 |
119.335 |
|
H11 |
C3 |
H12 |
104.090 |
|
H13 |
C4 |
H14 |
104.090 |
|
H15 |
C5 |
H16 |
104.090 |
|
H17 |
C6 |
H18 |
104.090 |
|
H19 |
C7 |
H20 |
104.090 |
|
H21 |
C8 |
H22 |
104.090 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.