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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
B3LYPultrafine/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 |
1.3049 |
|
1.3049 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
-1.3049 |
|
-1.3049 |
0.0000 |
0.0000 |
| C3 |
-0.0239 |
1.4566 |
0.7833 |
|
0.7833 |
-0.8035 |
1.2152 |
| C4 |
1.2734 |
-0.7076 |
0.7833 |
|
0.7833 |
1.4542 |
0.0883 |
| C5 |
-1.2495 |
-0.7490 |
0.7833 |
|
0.7833 |
-0.6506 |
-1.3035 |
| C6 |
0.0239 |
1.4566 |
-0.7833 |
|
-0.7833 |
-0.7632 |
1.2409 |
| C7 |
-1.2734 |
-0.7076 |
-0.7833 |
|
-0.7833 |
-0.6931 |
-1.2814 |
| C8 |
1.2495 |
-0.7490 |
-0.7833 |
|
-0.7833 |
1.4563 |
0.0405 |
| H9 |
0.0000 |
0.0000 |
2.4017 |
|
2.4017 |
0.0000 |
0.0000 |
| H10 |
0.0000 |
0.0000 |
-2.4017 |
|
-2.4017 |
0.0000 |
0.0000 |
| H11 |
0.8329 |
2.0047 |
1.1927 |
|
1.1927 |
-0.3759 |
2.1381 |
| H12 |
-0.9344 |
1.9536 |
1.1390 |
|
1.1390 |
-1.8384 |
1.1445 |
| H13 |
1.3197 |
-1.7237 |
1.1927 |
|
1.1927 |
2.0396 |
-0.7435 |
| H14 |
2.1590 |
-0.1676 |
1.1390 |
|
1.1390 |
1.9104 |
1.0198 |
| H15 |
-2.1526 |
-0.2811 |
1.1927 |
|
1.1927 |
-1.6636 |
-1.3946 |
| H16 |
-1.2246 |
-1.7860 |
1.1390 |
|
1.1390 |
-0.0720 |
-2.1643 |
| H17 |
-0.8329 |
2.0047 |
-1.1927 |
|
-1.1927 |
-1.7803 |
1.2422 |
| H18 |
0.9344 |
1.9536 |
-1.1390 |
|
-1.1390 |
-0.2628 |
2.1495 |
| H19 |
-1.3197 |
-1.7237 |
-1.1927 |
|
-1.1927 |
-0.1857 |
-2.1629 |
| H20 |
-2.1590 |
-0.1676 |
-1.1390 |
|
-1.1390 |
-1.7301 |
-1.3024 |
| H21 |
2.1526 |
-0.2811 |
-1.1927 |
|
-1.1927 |
1.9659 |
0.9207 |
| H22 |
1.2246 |
-1.7860 |
-1.1390 |
|
-1.1390 |
1.9929 |
-0.8472 |
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 |
| 2.6099 |
1.5474 |
1.5474 |
1.5474 |
2.5462 |
2.5462 |
2.5462 |
1.0968 |
3.7066 |
2.1738 |
2.1719 |
2.1738 |
2.1719 |
2.1738 |
2.1719 |
3.3092 |
3.2653 |
3.3092 |
3.2653 |
3.3092 |
3.2653 |
| C2 |
2.6099 |
| 2.5462 |
2.5462 |
2.5462 |
1.5474 |
1.5474 |
1.5474 |
3.7066 |
1.0968 |
3.3092 |
3.2653 |
3.3092 |
3.2653 |
3.3092 |
3.2653 |
2.1738 |
2.1719 |
2.1738 |
2.1719 |
2.1738 |
2.1719 |
| C3 |
1.5474 |
2.5462 |
| 2.5233 |
2.5233 |
1.5673 |
2.9495 |
2.9901 |
2.1775 |
3.5023 |
1.0964 |
1.0966 |
3.4767 |
2.7441 |
2.7782 |
3.4761 |
2.2044 |
2.2047 |
3.9621 |
3.3003 |
3.4149 |
3.9710 |
| C4 |
1.5474 |
2.5462 |
2.5233 |
| 2.5233 |
2.9495 |
2.9901 |
1.5673 |
2.1775 |
3.5023 |
2.7782 |
3.4761 |
1.0964 |
1.0966 |
3.4767 |
2.7441 |
3.9621 |
3.3003 |
3.4149 |
3.9710 |
2.2044 |
2.2047 |
| C5 |
1.5474 |
2.5462 |
2.5233 |
2.5233 |
| 2.9901 |
1.5673 |
2.9495 |
2.1775 |
3.5023 |
3.4767 |
2.7441 |
2.7782 |
3.4761 |
1.0964 |
1.0966 |
3.4149 |
3.9710 |
2.2044 |
2.2047 |
3.9621 |
3.3003 |
| C6 |
2.5462 |
1.5474 |
1.5673 |
2.9495 |
2.9901 |
| 2.5233 |
2.5233 |
3.5023 |
2.1775 |
2.2044 |
2.2047 |
3.9621 |
3.3003 |
3.4149 |
3.9710 |
1.0964 |
1.0966 |
3.4767 |
2.7441 |
2.7782 |
3.4761 |
| C7 |
2.5462 |
1.5474 |
2.9495 |
2.9901 |
1.5673 |
2.5233 |
| 2.5233 |
3.5023 |
2.1775 |
3.9621 |
3.3003 |
3.4149 |
3.9710 |
2.2044 |
2.2047 |
2.7782 |
3.4761 |
1.0964 |
1.0966 |
3.4767 |
2.7441 |
| C8 |
2.5462 |
1.5474 |
2.9901 |
1.5673 |
2.9495 |
2.5233 |
2.5233 |
| 3.5023 |
2.1775 |
3.4149 |
3.9710 |
2.2044 |
2.2047 |
3.9621 |
3.3003 |
3.4767 |
2.7441 |
2.7782 |
3.4761 |
1.0964 |
1.0966 |
| H9 |
1.0968 |
3.7066 |
2.1775 |
2.1775 |
2.1775 |
3.5023 |
3.5023 |
3.5023 |
| 4.8034 |
2.4848 |
2.5068 |
2.4848 |
2.5068 |
2.4848 |
2.5068 |
4.1991 |
4.1505 |
4.1991 |
4.1505 |
4.1991 |
4.1505 |
| H10 |
3.7066 |
1.0968 |
3.5023 |
3.5023 |
3.5023 |
2.1775 |
2.1775 |
2.1775 |
4.8034 |
| 4.1991 |
4.1505 |
4.1991 |
4.1505 |
4.1991 |
4.1505 |
2.4848 |
2.5068 |
2.4848 |
2.5068 |
2.4848 |
2.5068 |
| H11 |
2.1738 |
3.3092 |
1.0964 |
2.7782 |
3.4767 |
2.2044 |
3.9621 |
3.4149 |
2.4848 |
4.1991 |
| 1.7688 |
3.7600 |
2.5457 |
3.7600 |
4.3134 |
2.9095 |
2.3345 |
4.9219 |
4.3712 |
3.5576 |
4.4677 |
| H12 |
2.1719 |
3.2653 |
1.0966 |
3.4761 |
2.7441 |
2.2047 |
3.3003 |
3.9710 |
2.5068 |
4.1505 |
1.7688 |
| 4.3134 |
3.7508 |
2.5457 |
3.7508 |
2.3345 |
2.9465 |
4.3712 |
3.3449 |
4.4677 |
4.8821 |
| H13 |
2.1738 |
3.3092 |
3.4767 |
1.0964 |
2.7782 |
3.9621 |
3.4149 |
2.2044 |
2.4848 |
4.1991 |
3.7600 |
4.3134 |
| 1.7688 |
3.7600 |
2.5457 |
4.9219 |
4.3712 |
3.5576 |
4.4677 |
2.9095 |
2.3345 |
| H14 |
2.1719 |
3.2653 |
2.7441 |
1.0966 |
3.4761 |
3.3003 |
3.9710 |
2.2047 |
2.5068 |
4.1505 |
2.5457 |
3.7508 |
1.7688 |
| 4.3134 |
3.7508 |
4.3712 |
3.3449 |
4.4677 |
4.8821 |
2.3345 |
2.9465 |
| H15 |
2.1738 |
3.3092 |
2.7782 |
3.4767 |
1.0964 |
3.4149 |
2.2044 |
3.9621 |
2.4848 |
4.1991 |
3.7600 |
2.5457 |
3.7600 |
4.3134 |
| 1.7688 |
3.5576 |
4.4677 |
2.9095 |
2.3345 |
4.9219 |
4.3712 |
| H16 |
2.1719 |
3.2653 |
3.4761 |
2.7441 |
1.0966 |
3.9710 |
2.2047 |
3.3003 |
2.5068 |
4.1505 |
4.3134 |
3.7508 |
2.5457 |
3.7508 |
1.7688 |
| 4.4677 |
4.8821 |
2.3345 |
2.9465 |
4.3712 |
3.3449 |
| H17 |
3.3092 |
2.1738 |
2.2044 |
3.9621 |
3.4149 |
1.0964 |
2.7782 |
3.4767 |
4.1991 |
2.4848 |
2.9095 |
2.3345 |
4.9219 |
4.3712 |
3.5576 |
4.4677 |
| 1.7688 |
3.7600 |
2.5457 |
3.7600 |
4.3134 |
| H18 |
3.2653 |
2.1719 |
2.2047 |
3.3003 |
3.9710 |
1.0966 |
3.4761 |
2.7441 |
4.1505 |
2.5068 |
2.3345 |
2.9465 |
4.3712 |
3.3449 |
4.4677 |
4.8821 |
1.7688 |
| 4.3134 |
3.7508 |
2.5457 |
3.7508 |
| H19 |
3.3092 |
2.1738 |
3.9621 |
3.4149 |
2.2044 |
3.4767 |
1.0964 |
2.7782 |
4.1991 |
2.4848 |
4.9219 |
4.3712 |
3.5576 |
4.4677 |
2.9095 |
2.3345 |
3.7600 |
4.3134 |
| 1.7688 |
3.7600 |
2.5457 |
| H20 |
3.2653 |
2.1719 |
3.3003 |
3.9710 |
2.2047 |
2.7441 |
1.0966 |
3.4761 |
4.1505 |
2.5068 |
4.3712 |
3.3449 |
4.4677 |
4.8821 |
2.3345 |
2.9465 |
2.5457 |
3.7508 |
1.7688 |
| 4.3134 |
3.7508 |
| H21 |
3.3092 |
2.1738 |
3.4149 |
2.2044 |
3.9621 |
2.7782 |
3.4767 |
1.0964 |
4.1991 |
2.4848 |
3.5576 |
4.4677 |
2.9095 |
2.3345 |
4.9219 |
4.3712 |
3.7600 |
2.5457 |
3.7600 |
4.3134 |
| 1.7688 |
| H22 |
3.2653 |
2.1719 |
3.9710 |
2.2047 |
3.3003 |
3.4761 |
2.7441 |
1.0966 |
4.1505 |
2.5068 |
4.4677 |
4.8821 |
2.3345 |
2.9465 |
4.3712 |
3.3449 |
4.3134 |
3.7508 |
2.5457 |
3.7508 |
1.7688 |
|
Maximum atom distance is 4.9219Å
between atoms H15 and H21.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C6 |
109.663 |
|
C1 |
C4 |
C8 |
109.663 |
|
C1 |
C5 |
C7 |
109.663 |
|
C2 |
C6 |
C3 |
109.663 |
|
C2 |
C7 |
C5 |
109.663 |
|
C2 |
C8 |
C4 |
109.663 |
|
C3 |
C1 |
C4 |
109.240 |
|
C3 |
C1 |
C5 |
109.240 |
|
C4 |
C1 |
C5 |
109.240 |
|
C6 |
C2 |
C7 |
109.240 |
|
C6 |
C2 |
C8 |
109.240 |
|
C7 |
C2 |
C8 |
109.240 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H11 |
109.426 |
|
C1 |
C3 |
H12 |
109.271 |
|
C1 |
C4 |
H13 |
109.426 |
|
C1 |
C4 |
H14 |
109.271 |
|
C1 |
C5 |
H15 |
109.426 |
|
C1 |
C5 |
H17 |
72.915 |
|
C2 |
C6 |
H17 |
109.426 |
|
C2 |
C6 |
H18 |
109.271 |
|
C2 |
C7 |
H19 |
109.426 |
|
C2 |
C7 |
H20 |
109.271 |
|
C2 |
C8 |
H21 |
109.426 |
|
C2 |
C8 |
H22 |
109.271 |
|
C3 |
C1 |
H9 |
109.701 |
|
C3 |
C6 |
H17 |
110.450 |
|
C3 |
C6 |
H18 |
110.464 |
|
C4 |
C1 |
H9 |
109.701 |
|
C4 |
C8 |
H21 |
110.450 |
|
C4 |
C8 |
H22 |
110.464 |
|
C5 |
C1 |
H9 |
109.701 |
|
C5 |
C7 |
H19 |
110.450 |
|
C5 |
C7 |
H20 |
110.464 |
|
C6 |
C2 |
H10 |
109.701 |
|
C6 |
C3 |
H11 |
110.450 |
|
C6 |
C3 |
H12 |
110.464 |
|
C7 |
C2 |
H10 |
109.701 |
|
C7 |
C5 |
H15 |
110.450 |
|
C7 |
C5 |
H16 |
110.464 |
|
C8 |
C2 |
H10 |
109.701 |
|
C8 |
C4 |
H13 |
110.450 |
|
C8 |
C4 |
H14 |
110.464 |
|
H11 |
C3 |
H12 |
107.528 |
|
H13 |
C4 |
H14 |
107.528 |
|
H15 |
C5 |
H16 |
107.528 |
|
H17 |
C6 |
H18 |
107.528 |
|
H19 |
C7 |
H20 |
107.528 |
|
H21 |
C8 |
H22 |
107.528 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.