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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
B3LYP/CEP-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 |
1.3160 |
|
1.3160 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
-1.3160 |
|
-1.3160 |
0.0000 |
0.0000 |
| C3 |
-0.0635 |
1.4689 |
0.7866 |
|
0.7866 |
-1.0541 |
1.0249 |
| C4 |
1.3038 |
-0.6795 |
0.7866 |
|
0.7866 |
1.4147 |
0.4005 |
| C5 |
-1.2404 |
-0.7894 |
0.7866 |
|
0.7866 |
-0.3605 |
-1.4254 |
| C6 |
0.0635 |
1.4689 |
-0.7866 |
|
-0.7866 |
-0.9618 |
1.1120 |
| C7 |
-1.3038 |
-0.6795 |
-0.7866 |
|
-0.7866 |
-0.4821 |
-1.3890 |
| C8 |
1.2404 |
-0.7894 |
-0.7866 |
|
-0.7866 |
1.4440 |
0.2769 |
| H9 |
0.0000 |
0.0000 |
2.4216 |
|
2.4216 |
0.0000 |
0.0000 |
| H10 |
0.0000 |
0.0000 |
-2.4216 |
|
-2.4216 |
0.0000 |
0.0000 |
| H11 |
0.7491 |
2.0650 |
1.2414 |
|
1.2414 |
-0.8721 |
2.0161 |
| H12 |
-1.0153 |
1.9341 |
1.1024 |
|
1.1024 |
-2.0657 |
0.7101 |
| H13 |
1.4138 |
-1.6812 |
1.2414 |
|
1.2414 |
2.1820 |
-0.2528 |
| H14 |
2.1826 |
-0.0878 |
1.1024 |
|
1.1024 |
1.6478 |
1.4339 |
| H15 |
-2.1628 |
-0.3838 |
1.2414 |
|
1.2414 |
-1.3099 |
-1.7633 |
| H16 |
-1.1673 |
-1.8463 |
1.1024 |
|
1.1024 |
0.4179 |
-2.1440 |
| H17 |
-0.7491 |
2.0650 |
-1.2414 |
|
-1.2414 |
-1.9619 |
0.9880 |
| H18 |
1.0153 |
1.9341 |
-1.1024 |
|
-1.1024 |
-0.5886 |
2.1035 |
| H19 |
-1.4138 |
-1.6812 |
-1.2414 |
|
-1.2414 |
0.1253 |
-2.1930 |
| H20 |
-2.1826 |
-0.0878 |
-1.1024 |
|
-1.1024 |
-1.5274 |
-1.5615 |
| H21 |
2.1628 |
-0.3838 |
-1.2414 |
|
-1.2414 |
1.8366 |
1.2050 |
| H22 |
1.1673 |
-1.8463 |
-1.1024 |
|
-1.1024 |
2.1160 |
-0.5420 |
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 |
| 2.6320 |
1.5627 |
1.5627 |
1.5627 |
2.5657 |
2.5657 |
2.5657 |
1.1056 |
3.7376 |
2.1979 |
2.1948 |
2.1979 |
2.1948 |
2.1979 |
2.1948 |
3.3713 |
3.2588 |
3.3713 |
3.2588 |
3.3713 |
3.2588 |
| C2 |
2.6320 |
| 2.5657 |
2.5657 |
2.5657 |
1.5627 |
1.5627 |
1.5627 |
3.7376 |
1.1056 |
3.3713 |
3.2588 |
3.3713 |
3.2588 |
3.3713 |
3.2588 |
2.1979 |
2.1948 |
2.1979 |
2.1948 |
2.1979 |
2.1948 |
| C3 |
1.5627 |
2.5657 |
| 2.5466 |
2.5466 |
1.5784 |
2.9376 |
3.0455 |
2.1988 |
3.5291 |
1.1056 |
1.1055 |
3.5089 |
2.7509 |
2.8366 |
3.5084 |
2.2222 |
2.2245 |
3.9824 |
3.2376 |
3.5358 |
4.0092 |
| C4 |
1.5627 |
2.5657 |
2.5466 |
| 2.5466 |
2.9376 |
3.0455 |
1.5784 |
2.1988 |
3.5291 |
2.8366 |
3.5084 |
1.1056 |
1.1055 |
3.5089 |
2.7509 |
3.9824 |
3.2376 |
3.5358 |
4.0092 |
2.2222 |
2.2245 |
| C5 |
1.5627 |
2.5657 |
2.5466 |
2.5466 |
| 3.0455 |
1.5784 |
2.9376 |
2.1988 |
3.5291 |
3.5089 |
2.7509 |
2.8366 |
3.5084 |
1.1056 |
1.1055 |
3.5358 |
4.0092 |
2.2222 |
2.2245 |
3.9824 |
3.2376 |
| C6 |
2.5657 |
1.5627 |
1.5784 |
2.9376 |
3.0455 |
| 2.5466 |
2.5466 |
3.5291 |
2.1988 |
2.2222 |
2.2245 |
3.9824 |
3.2376 |
3.5358 |
4.0092 |
1.1056 |
1.1055 |
3.5089 |
2.7509 |
2.8366 |
3.5084 |
| C7 |
2.5657 |
1.5627 |
2.9376 |
3.0455 |
1.5784 |
2.5466 |
| 2.5466 |
3.5291 |
2.1988 |
3.9824 |
3.2376 |
3.5358 |
4.0092 |
2.2222 |
2.2245 |
2.8366 |
3.5084 |
1.1056 |
1.1055 |
3.5089 |
2.7509 |
| C8 |
2.5657 |
1.5627 |
3.0455 |
1.5784 |
2.9376 |
2.5466 |
2.5466 |
| 3.5291 |
2.1988 |
3.5358 |
4.0092 |
2.2222 |
2.2245 |
3.9824 |
3.2376 |
3.5089 |
2.7509 |
2.8366 |
3.5084 |
1.1056 |
1.1055 |
| H9 |
1.1056 |
3.7376 |
2.1988 |
2.1988 |
2.1988 |
3.5291 |
3.5291 |
3.5291 |
| 4.8432 |
2.4936 |
2.5518 |
2.4936 |
2.5518 |
2.4936 |
2.5518 |
4.2711 |
4.1461 |
4.2711 |
4.1461 |
4.2711 |
4.1461 |
| H10 |
3.7376 |
1.1056 |
3.5291 |
3.5291 |
3.5291 |
2.1988 |
2.1988 |
2.1988 |
4.8432 |
| 4.2711 |
4.1461 |
4.2711 |
4.1461 |
4.2711 |
4.1461 |
2.4936 |
2.5518 |
2.4936 |
2.5518 |
2.4936 |
2.5518 |
| H11 |
2.1979 |
3.3713 |
1.1056 |
2.8366 |
3.5089 |
2.2222 |
3.9824 |
3.5358 |
2.4936 |
4.2711 |
| 1.7747 |
3.8047 |
2.5901 |
3.8047 |
4.3577 |
2.8998 |
2.3625 |
4.9876 |
4.3269 |
3.7628 |
4.5789 |
| H12 |
2.1948 |
3.2588 |
1.1055 |
3.5084 |
2.7509 |
2.2245 |
3.2376 |
4.0092 |
2.5518 |
4.1461 |
1.7747 |
| 4.3577 |
3.7834 |
2.5901 |
3.7834 |
2.3625 |
2.9974 |
4.3269 |
3.2111 |
4.5789 |
4.8904 |
| H13 |
2.1979 |
3.3713 |
3.5089 |
1.1056 |
2.8366 |
3.9824 |
3.5358 |
2.2222 |
2.4936 |
4.2711 |
3.8047 |
4.3577 |
| 1.7747 |
3.8047 |
2.5901 |
4.9876 |
4.3269 |
3.7628 |
4.5789 |
2.8998 |
2.3625 |
| H14 |
2.1948 |
3.2588 |
2.7509 |
1.1055 |
3.5084 |
3.2376 |
4.0092 |
2.2245 |
2.5518 |
4.1461 |
2.5901 |
3.7834 |
1.7747 |
| 4.3577 |
3.7834 |
4.3269 |
3.2111 |
4.5789 |
4.8904 |
2.3625 |
2.9974 |
| H15 |
2.1979 |
3.3713 |
2.8366 |
3.5089 |
1.1056 |
3.5358 |
2.2222 |
3.9824 |
2.4936 |
4.2711 |
3.8047 |
2.5901 |
3.8047 |
4.3577 |
| 1.7747 |
3.7628 |
4.5789 |
2.8998 |
2.3625 |
4.9876 |
4.3269 |
| H16 |
2.1948 |
3.2588 |
3.5084 |
2.7509 |
1.1055 |
4.0092 |
2.2245 |
3.2376 |
2.5518 |
4.1461 |
4.3577 |
3.7834 |
2.5901 |
3.7834 |
1.7747 |
| 4.5789 |
4.8904 |
2.3625 |
2.9974 |
4.3269 |
3.2111 |
| H17 |
3.3713 |
2.1979 |
2.2222 |
3.9824 |
3.5358 |
1.1056 |
2.8366 |
3.5089 |
4.2711 |
2.4936 |
2.8998 |
2.3625 |
4.9876 |
4.3269 |
3.7628 |
4.5789 |
| 1.7747 |
3.8047 |
2.5901 |
3.8047 |
4.3577 |
| H18 |
3.2588 |
2.1948 |
2.2245 |
3.2376 |
4.0092 |
1.1055 |
3.5084 |
2.7509 |
4.1461 |
2.5518 |
2.3625 |
2.9974 |
4.3269 |
3.2111 |
4.5789 |
4.8904 |
1.7747 |
| 4.3577 |
3.7834 |
2.5901 |
3.7834 |
| H19 |
3.3713 |
2.1979 |
3.9824 |
3.5358 |
2.2222 |
3.5089 |
1.1056 |
2.8366 |
4.2711 |
2.4936 |
4.9876 |
4.3269 |
3.7628 |
4.5789 |
2.8998 |
2.3625 |
3.8047 |
4.3577 |
| 1.7747 |
3.8047 |
2.5901 |
| H20 |
3.2588 |
2.1948 |
3.2376 |
4.0092 |
2.2245 |
2.7509 |
1.1055 |
3.5084 |
4.1461 |
2.5518 |
4.3269 |
3.2111 |
4.5789 |
4.8904 |
2.3625 |
2.9974 |
2.5901 |
3.7834 |
1.7747 |
| 4.3577 |
3.7834 |
| H21 |
3.3713 |
2.1979 |
3.5358 |
2.2222 |
3.9824 |
2.8366 |
3.5089 |
1.1056 |
4.2711 |
2.4936 |
3.7628 |
4.5789 |
2.8998 |
2.3625 |
4.9876 |
4.3269 |
3.8047 |
2.5901 |
3.8047 |
4.3577 |
| 1.7747 |
| H22 |
3.2588 |
2.1948 |
4.0092 |
2.2245 |
3.2376 |
3.5084 |
2.7509 |
1.1055 |
4.1461 |
2.5518 |
4.5789 |
4.8904 |
2.3625 |
2.9974 |
4.3269 |
3.2111 |
4.3577 |
3.7834 |
2.5901 |
3.7834 |
1.7747 |
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Maximum atom distance is 4.9876Å
between atoms H15 and H21.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C6 |
109.536 |
|
C1 |
C4 |
C8 |
109.536 |
|
C1 |
C5 |
C7 |
109.536 |
|
C2 |
C6 |
C3 |
109.536 |
|
C2 |
C7 |
C5 |
109.536 |
|
C2 |
C8 |
C4 |
109.536 |
|
C3 |
C1 |
C4 |
109.139 |
|
C3 |
C1 |
C5 |
109.139 |
|
C4 |
C1 |
C5 |
109.139 |
|
C6 |
C2 |
C7 |
109.139 |
|
C6 |
C2 |
C8 |
109.139 |
|
C7 |
C2 |
C8 |
109.139 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H11 |
109.730 |
|
C1 |
C3 |
H12 |
109.495 |
|
C1 |
C4 |
H13 |
109.730 |
|
C1 |
C4 |
H14 |
109.495 |
|
C1 |
C5 |
H15 |
109.730 |
|
C1 |
C5 |
H17 |
71.107 |
|
C2 |
C6 |
H17 |
109.730 |
|
C2 |
C6 |
H18 |
109.495 |
|
C2 |
C7 |
H19 |
109.730 |
|
C2 |
C7 |
H20 |
109.495 |
|
C2 |
C8 |
H21 |
109.730 |
|
C2 |
C8 |
H22 |
109.495 |
|
C3 |
C1 |
H9 |
109.801 |
|
C3 |
C6 |
H17 |
110.542 |
|
C3 |
C6 |
H18 |
110.729 |
|
C4 |
C1 |
H9 |
109.801 |
|
C4 |
C8 |
H21 |
110.541 |
|
C4 |
C8 |
H22 |
110.730 |
|
C5 |
C1 |
H9 |
109.801 |
|
C5 |
C7 |
H19 |
110.541 |
|
C5 |
C7 |
H20 |
110.729 |
|
C6 |
C2 |
H10 |
109.801 |
|
C6 |
C3 |
H11 |
110.542 |
|
C6 |
C3 |
H12 |
110.729 |
|
C7 |
C2 |
H10 |
109.801 |
|
C7 |
C5 |
H15 |
110.541 |
|
C7 |
C5 |
H16 |
110.730 |
|
C8 |
C2 |
H10 |
109.801 |
|
C8 |
C4 |
H13 |
110.541 |
|
C8 |
C4 |
H14 |
110.729 |
|
H11 |
C3 |
H12 |
106.767 |
|
H13 |
C4 |
H14 |
106.767 |
|
H15 |
C5 |
H16 |
106.767 |
|
H17 |
C6 |
H18 |
106.767 |
|
H19 |
C7 |
H20 |
106.767 |
|
H21 |
C8 |
H22 |
106.767 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.