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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/cc-pVTZ
Point group is D3
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
1.2952 |
|
1.2952 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
-1.2952 |
|
-1.2952 |
0.0000 |
0.0000 |
| C3 |
-0.0276 |
1.4470 |
0.7768 |
|
0.7768 |
-0.7294 |
1.2501 |
| C4 |
1.2670 |
-0.6996 |
0.7768 |
|
0.7768 |
1.4473 |
0.0066 |
| C5 |
-1.2394 |
-0.7474 |
0.7768 |
|
0.7768 |
-0.7179 |
-1.2567 |
| C6 |
0.0276 |
1.4470 |
-0.7768 |
|
-0.7768 |
-0.6811 |
1.2770 |
| C7 |
-1.2670 |
-0.6996 |
-0.7768 |
|
-0.7768 |
-0.7654 |
-1.2284 |
| C8 |
1.2394 |
-0.7474 |
-0.7768 |
|
-0.7768 |
1.4465 |
-0.0486 |
| H9 |
0.0000 |
0.0000 |
2.3872 |
|
2.3872 |
0.0000 |
0.0000 |
| H10 |
0.0000 |
0.0000 |
-2.3872 |
|
-2.3872 |
0.0000 |
0.0000 |
| H11 |
0.8139 |
2.0045 |
1.1930 |
|
1.1930 |
-0.2663 |
2.1470 |
| H12 |
-0.9339 |
1.9437 |
1.1301 |
|
1.1301 |
-1.7627 |
1.2421 |
| H13 |
1.3290 |
-1.7071 |
1.1930 |
|
1.1930 |
1.9924 |
-0.8429 |
| H14 |
2.1502 |
-0.1631 |
1.1301 |
|
1.1301 |
1.9570 |
0.9055 |
| H15 |
-2.1428 |
-0.2974 |
1.1930 |
|
1.1930 |
-1.7262 |
-1.3041 |
| H16 |
-1.2164 |
-1.7806 |
1.1301 |
|
1.1301 |
-0.1943 |
-2.1476 |
| H17 |
-0.8139 |
2.0045 |
-1.1930 |
|
-1.1930 |
-1.6876 |
1.3537 |
| H18 |
0.9339 |
1.9437 |
-1.1301 |
|
-1.1301 |
-0.1319 |
2.1524 |
| H19 |
-1.3290 |
-1.7071 |
-1.1930 |
|
-1.1930 |
-0.3285 |
-2.1383 |
| H20 |
-2.1502 |
-0.1631 |
-1.1301 |
|
-1.1301 |
-1.7981 |
-1.1904 |
| H21 |
2.1428 |
-0.2974 |
-1.1930 |
|
-1.1930 |
2.0161 |
0.7847 |
| H22 |
1.2164 |
-1.7806 |
-1.1301 |
|
-1.1301 |
1.9299 |
-0.9620 |
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 |
| 2.5904 |
1.5373 |
1.5373 |
1.5373 |
2.5275 |
2.5275 |
2.5275 |
1.0920 |
3.6824 |
2.1658 |
2.1627 |
2.1658 |
2.1627 |
2.1658 |
2.1627 |
3.2972 |
3.2453 |
3.2972 |
3.2453 |
3.2972 |
3.2453 |
| C2 |
2.5904 |
| 2.5275 |
2.5275 |
2.5275 |
1.5373 |
1.5373 |
1.5373 |
3.6824 |
1.0920 |
3.2972 |
3.2453 |
3.2972 |
3.2453 |
3.2972 |
3.2453 |
2.1658 |
2.1627 |
2.1658 |
2.1627 |
2.1658 |
2.1627 |
| C3 |
1.5373 |
2.5275 |
| 2.5068 |
2.5068 |
1.5547 |
2.9254 |
2.9724 |
2.1652 |
3.4794 |
1.0918 |
1.0921 |
3.4586 |
2.7314 |
2.7732 |
3.4577 |
2.1930 |
2.1926 |
3.9398 |
3.2763 |
3.4109 |
3.9499 |
| C4 |
1.5373 |
2.5275 |
2.5068 |
| 2.5068 |
2.9254 |
2.9724 |
1.5547 |
2.1652 |
3.4794 |
2.7732 |
3.4577 |
1.0918 |
1.0921 |
3.4586 |
2.7314 |
3.9398 |
3.2763 |
3.4109 |
3.9499 |
2.1930 |
2.1926 |
| C5 |
1.5373 |
2.5275 |
2.5068 |
2.5068 |
| 2.9724 |
1.5547 |
2.9254 |
2.1652 |
3.4794 |
3.4586 |
2.7314 |
2.7732 |
3.4577 |
1.0918 |
1.0921 |
3.4109 |
3.9499 |
2.1930 |
2.1926 |
3.9398 |
3.2763 |
| C6 |
2.5275 |
1.5373 |
1.5547 |
2.9254 |
2.9724 |
| 2.5068 |
2.5068 |
3.4794 |
2.1652 |
2.1930 |
2.1926 |
3.9398 |
3.2763 |
3.4109 |
3.9499 |
1.0918 |
1.0921 |
3.4586 |
2.7314 |
2.7732 |
3.4577 |
| C7 |
2.5275 |
1.5373 |
2.9254 |
2.9724 |
1.5547 |
2.5068 |
| 2.5068 |
3.4794 |
2.1652 |
3.9398 |
3.2763 |
3.4109 |
3.9499 |
2.1930 |
2.1926 |
2.7732 |
3.4577 |
1.0918 |
1.0921 |
3.4586 |
2.7314 |
| C8 |
2.5275 |
1.5373 |
2.9724 |
1.5547 |
2.9254 |
2.5068 |
2.5068 |
| 3.4794 |
2.1652 |
3.4109 |
3.9499 |
2.1930 |
2.1926 |
3.9398 |
3.2763 |
3.4586 |
2.7314 |
2.7732 |
3.4577 |
1.0918 |
1.0921 |
| H9 |
1.0920 |
3.6824 |
2.1652 |
2.1652 |
2.1652 |
3.4794 |
3.4794 |
3.4794 |
| 4.7744 |
2.4711 |
2.4961 |
2.4711 |
2.4961 |
2.4711 |
2.4961 |
4.1831 |
4.1257 |
4.1831 |
4.1257 |
4.1831 |
4.1257 |
| H10 |
3.6824 |
1.0920 |
3.4794 |
3.4794 |
3.4794 |
2.1652 |
2.1652 |
2.1652 |
4.7744 |
| 4.1831 |
4.1257 |
4.1831 |
4.1257 |
4.1831 |
4.1257 |
2.4711 |
2.4961 |
2.4711 |
2.4961 |
2.4711 |
2.4961 |
| H11 |
2.1658 |
3.2972 |
1.0918 |
2.7732 |
3.4586 |
2.1930 |
3.9398 |
3.4109 |
2.4711 |
4.1831 |
| 1.7499 |
3.7471 |
2.5472 |
3.7471 |
4.2956 |
2.8883 |
2.3270 |
4.9051 |
4.3452 |
3.5718 |
4.4593 |
| H12 |
2.1627 |
3.2453 |
1.0921 |
3.4577 |
2.7314 |
2.1926 |
3.2763 |
3.9499 |
2.4961 |
4.1257 |
1.7499 |
| 4.2956 |
3.7350 |
2.5472 |
3.7350 |
2.3270 |
2.9320 |
4.3452 |
3.3206 |
4.4593 |
4.8582 |
| H13 |
2.1658 |
3.2972 |
3.4586 |
1.0918 |
2.7732 |
3.9398 |
3.4109 |
2.1930 |
2.4711 |
4.1831 |
3.7471 |
4.2956 |
| 1.7499 |
3.7471 |
2.5472 |
4.9051 |
4.3452 |
3.5718 |
4.4593 |
2.8883 |
2.3270 |
| H14 |
2.1627 |
3.2453 |
2.7314 |
1.0921 |
3.4577 |
3.2763 |
3.9499 |
2.1926 |
2.4961 |
4.1257 |
2.5472 |
3.7350 |
1.7499 |
| 4.2956 |
3.7350 |
4.3452 |
3.3206 |
4.4593 |
4.8582 |
2.3270 |
2.9320 |
| H15 |
2.1658 |
3.2972 |
2.7732 |
3.4586 |
1.0918 |
3.4109 |
2.1930 |
3.9398 |
2.4711 |
4.1831 |
3.7471 |
2.5472 |
3.7471 |
4.2956 |
| 1.7499 |
3.5718 |
4.4593 |
2.8883 |
2.3270 |
4.9051 |
4.3452 |
| H16 |
2.1627 |
3.2453 |
3.4577 |
2.7314 |
1.0921 |
3.9499 |
2.1926 |
3.2763 |
2.4961 |
4.1257 |
4.2956 |
3.7350 |
2.5472 |
3.7350 |
1.7499 |
| 4.4593 |
4.8582 |
2.3270 |
2.9320 |
4.3452 |
3.3206 |
| H17 |
3.2972 |
2.1658 |
2.1930 |
3.9398 |
3.4109 |
1.0918 |
2.7732 |
3.4586 |
4.1831 |
2.4711 |
2.8883 |
2.3270 |
4.9051 |
4.3452 |
3.5718 |
4.4593 |
| 1.7499 |
3.7471 |
2.5472 |
3.7471 |
4.2956 |
| H18 |
3.2453 |
2.1627 |
2.1926 |
3.2763 |
3.9499 |
1.0921 |
3.4577 |
2.7314 |
4.1257 |
2.4961 |
2.3270 |
2.9320 |
4.3452 |
3.3206 |
4.4593 |
4.8582 |
1.7499 |
| 4.2956 |
3.7350 |
2.5472 |
3.7350 |
| H19 |
3.2972 |
2.1658 |
3.9398 |
3.4109 |
2.1930 |
3.4586 |
1.0918 |
2.7732 |
4.1831 |
2.4711 |
4.9051 |
4.3452 |
3.5718 |
4.4593 |
2.8883 |
2.3270 |
3.7471 |
4.2956 |
| 1.7499 |
3.7471 |
2.5472 |
| H20 |
3.2453 |
2.1627 |
3.2763 |
3.9499 |
2.1926 |
2.7314 |
1.0921 |
3.4577 |
4.1257 |
2.4961 |
4.3452 |
3.3206 |
4.4593 |
4.8582 |
2.3270 |
2.9320 |
2.5472 |
3.7350 |
1.7499 |
| 4.2956 |
3.7350 |
| H21 |
3.2972 |
2.1658 |
3.4109 |
2.1930 |
3.9398 |
2.7732 |
3.4586 |
1.0918 |
4.1831 |
2.4711 |
3.5718 |
4.4593 |
2.8883 |
2.3270 |
4.9051 |
4.3452 |
3.7471 |
2.5472 |
3.7471 |
4.2956 |
| 1.7499 |
| H22 |
3.2453 |
2.1627 |
3.9499 |
2.1926 |
3.2763 |
3.4577 |
2.7314 |
1.0921 |
4.1257 |
2.4961 |
4.4593 |
4.8582 |
2.3270 |
2.9320 |
4.3452 |
3.3206 |
4.2956 |
3.7350 |
2.5472 |
3.7350 |
1.7499 |
|
Maximum atom distance is 4.9051Å
between atoms H15 and H21.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C6 |
109.653 |
|
C1 |
C4 |
C8 |
109.653 |
|
C1 |
C5 |
C7 |
109.653 |
|
C2 |
C6 |
C3 |
109.653 |
|
C2 |
C7 |
C5 |
109.653 |
|
C2 |
C8 |
C4 |
109.653 |
|
C3 |
C1 |
C4 |
109.236 |
|
C3 |
C1 |
C5 |
109.236 |
|
C4 |
C1 |
C5 |
109.236 |
|
C6 |
C2 |
C7 |
109.236 |
|
C6 |
C2 |
C8 |
109.236 |
|
C7 |
C2 |
C8 |
109.236 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H11 |
109.767 |
|
C1 |
C3 |
H12 |
109.506 |
|
C1 |
C4 |
H13 |
109.767 |
|
C1 |
C4 |
H14 |
109.506 |
|
C1 |
C5 |
H15 |
109.767 |
|
C1 |
C5 |
H17 |
72.656 |
|
C2 |
C6 |
H17 |
109.767 |
|
C2 |
C6 |
H18 |
109.506 |
|
C2 |
C7 |
H19 |
109.767 |
|
C2 |
C7 |
H20 |
109.506 |
|
C2 |
C8 |
H21 |
109.767 |
|
C2 |
C8 |
H22 |
109.506 |
|
C3 |
C1 |
H9 |
109.705 |
|
C3 |
C6 |
H17 |
110.704 |
|
C3 |
C6 |
H18 |
110.655 |
|
C4 |
C1 |
H9 |
109.705 |
|
C4 |
C8 |
H21 |
110.704 |
|
C4 |
C8 |
H22 |
110.655 |
|
C5 |
C1 |
H9 |
109.705 |
|
C5 |
C7 |
H19 |
110.704 |
|
C5 |
C7 |
H20 |
110.655 |
|
C6 |
C2 |
H10 |
109.705 |
|
C6 |
C3 |
H11 |
110.704 |
|
C6 |
C3 |
H12 |
110.655 |
|
C7 |
C2 |
H10 |
109.705 |
|
C7 |
C5 |
H15 |
110.704 |
|
C7 |
C5 |
H16 |
110.655 |
|
C8 |
C2 |
H10 |
109.705 |
|
C8 |
C4 |
H13 |
110.704 |
|
C8 |
C4 |
H14 |
110.655 |
|
H11 |
C3 |
H12 |
106.504 |
|
H13 |
C4 |
H14 |
106.504 |
|
H15 |
C5 |
H16 |
106.504 |
|
H17 |
C6 |
H18 |
106.504 |
|
H19 |
C7 |
H20 |
106.504 |
|
H21 |
C8 |
H22 |
106.504 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.