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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
MP3/TZVP
Point group is D3
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
1.2964 |
|
1.2964 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
-1.2964 |
|
-1.2964 |
0.0000 |
0.0000 |
| C3 |
-0.1219 |
1.4371 |
0.7662 |
|
0.7662 |
-0.2623 |
1.4182 |
| C4 |
1.3055 |
-0.6129 |
0.7662 |
|
0.7662 |
1.3593 |
-0.4819 |
| C5 |
-1.1836 |
-0.8241 |
0.7662 |
|
0.7662 |
-1.0970 |
-0.9363 |
| C6 |
0.1219 |
1.4371 |
-0.7662 |
|
-0.7662 |
-0.0197 |
1.4421 |
| C7 |
-1.3055 |
-0.6129 |
-0.7662 |
|
-0.7662 |
-1.2390 |
-0.7381 |
| C8 |
1.1836 |
-0.8241 |
-0.7662 |
|
-0.7662 |
1.2587 |
-0.7040 |
| H9 |
0.0000 |
0.0000 |
2.3873 |
|
2.3873 |
0.0000 |
0.0000 |
| H10 |
0.0000 |
0.0000 |
-2.3873 |
|
-2.3873 |
0.0000 |
0.0000 |
| H11 |
0.5941 |
2.0886 |
1.2706 |
|
1.2706 |
0.3863 |
2.1368 |
| H12 |
-1.1193 |
1.8215 |
0.9942 |
|
0.9942 |
-1.2926 |
1.7029 |
| H13 |
1.5117 |
-1.5588 |
1.2706 |
|
1.2706 |
1.6574 |
-1.4030 |
| H14 |
2.1371 |
0.0586 |
0.9942 |
|
0.9942 |
2.1210 |
0.2680 |
| H15 |
-2.1058 |
-0.5298 |
1.2706 |
|
1.2706 |
-2.0437 |
-0.7339 |
| H16 |
-1.0178 |
-1.8801 |
0.9942 |
|
0.9942 |
-0.8284 |
-1.9709 |
| H17 |
-0.5941 |
2.0886 |
-1.2706 |
|
-1.2706 |
-0.7962 |
2.0202 |
| H18 |
1.1193 |
1.8215 |
-0.9942 |
|
-0.9942 |
0.9352 |
1.9225 |
| H19 |
-1.5117 |
-1.5588 |
-1.2706 |
|
-1.2706 |
-1.3515 |
-1.6996 |
| H20 |
-2.1371 |
0.0586 |
-0.9942 |
|
-0.9942 |
-2.1325 |
-0.1514 |
| H21 |
2.1058 |
-0.5298 |
-1.2706 |
|
-1.2706 |
2.1477 |
-0.3206 |
| H22 |
1.0178 |
-1.8801 |
-0.9942 |
|
-0.9942 |
1.1974 |
-1.7711 |
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 |
| 2.5929 |
1.5366 |
1.5366 |
1.5366 |
2.5169 |
2.5169 |
2.5169 |
1.0909 |
3.6837 |
2.1716 |
2.1591 |
2.1716 |
2.1591 |
2.1716 |
2.1591 |
3.3623 |
3.1333 |
3.3623 |
3.1333 |
3.3623 |
3.1333 |
| C2 |
2.5929 |
| 2.5169 |
2.5169 |
2.5169 |
1.5366 |
1.5366 |
1.5366 |
3.6837 |
1.0909 |
3.3623 |
3.1333 |
3.3623 |
3.1333 |
3.3623 |
3.1333 |
2.1716 |
2.1591 |
2.1716 |
2.1591 |
2.1716 |
2.1591 |
| C3 |
1.5366 |
2.5169 |
| 2.4980 |
2.4980 |
1.5517 |
2.8199 |
3.0275 |
2.1698 |
3.4677 |
1.0916 |
1.0929 |
3.4494 |
2.6562 |
2.8388 |
3.4435 |
2.1900 |
2.1880 |
3.8801 |
3.0100 |
3.6028 |
3.9244 |
| C4 |
1.5366 |
2.5169 |
2.4980 |
| 2.4980 |
2.8199 |
3.0275 |
1.5517 |
2.1698 |
3.4677 |
2.8388 |
3.4435 |
1.0916 |
1.0929 |
3.4494 |
2.6562 |
3.8801 |
3.0100 |
3.6028 |
3.9244 |
2.1900 |
2.1880 |
| C5 |
1.5366 |
2.5169 |
2.4980 |
2.4980 |
| 3.0275 |
1.5517 |
2.8199 |
2.1698 |
3.4677 |
3.4494 |
2.6562 |
2.8388 |
3.4435 |
1.0916 |
1.0929 |
3.6028 |
3.9244 |
2.1900 |
2.1880 |
3.8801 |
3.0100 |
| C6 |
2.5169 |
1.5366 |
1.5517 |
2.8199 |
3.0275 |
| 2.4980 |
2.4980 |
3.4677 |
2.1698 |
2.1900 |
2.1880 |
3.8801 |
3.0100 |
3.6028 |
3.9244 |
1.0916 |
1.0929 |
3.4494 |
2.6562 |
2.8388 |
3.4435 |
| C7 |
2.5169 |
1.5366 |
2.8199 |
3.0275 |
1.5517 |
2.4980 |
| 2.4980 |
3.4677 |
2.1698 |
3.8801 |
3.0100 |
3.6028 |
3.9244 |
2.1900 |
2.1880 |
2.8388 |
3.4435 |
1.0916 |
1.0929 |
3.4494 |
2.6562 |
| C8 |
2.5169 |
1.5366 |
3.0275 |
1.5517 |
2.8199 |
2.4980 |
2.4980 |
| 3.4677 |
2.1698 |
3.6028 |
3.9244 |
2.1900 |
2.1880 |
3.8801 |
3.0100 |
3.4494 |
2.6562 |
2.8388 |
3.4435 |
1.0916 |
1.0929 |
| H9 |
1.0909 |
3.6837 |
2.1698 |
2.1698 |
2.1698 |
3.4677 |
3.4677 |
3.4677 |
| 4.7746 |
2.4418 |
2.5517 |
2.4418 |
2.5517 |
2.4418 |
2.5517 |
4.2539 |
4.0006 |
4.2539 |
4.0006 |
4.2539 |
4.0006 |
| H10 |
3.6837 |
1.0909 |
3.4677 |
3.4677 |
3.4677 |
2.1698 |
2.1698 |
2.1698 |
4.7746 |
| 4.2539 |
4.0006 |
4.2539 |
4.0006 |
4.2539 |
4.0006 |
2.4418 |
2.5517 |
2.4418 |
2.5517 |
2.4418 |
2.5517 |
| H11 |
2.1716 |
3.3623 |
1.0916 |
2.8388 |
3.4494 |
2.1900 |
3.8801 |
3.6028 |
2.4418 |
4.2539 |
| 1.7560 |
3.7611 |
2.5648 |
3.7611 |
4.2924 |
2.8053 |
2.3402 |
4.9189 |
4.0877 |
3.9496 |
4.5890 |
| H12 |
2.1591 |
3.1333 |
1.0929 |
3.4435 |
2.6562 |
2.1880 |
3.0100 |
3.9244 |
2.5517 |
4.0006 |
1.7560 |
| 4.2924 |
3.7029 |
2.5648 |
3.7029 |
2.3402 |
2.9941 |
4.0877 |
2.8456 |
4.5890 |
4.7140 |
| H13 |
2.1716 |
3.3623 |
3.4494 |
1.0916 |
2.8388 |
3.8801 |
3.6028 |
2.1900 |
2.4418 |
4.2539 |
3.7611 |
4.2924 |
| 1.7560 |
3.7611 |
2.5648 |
4.9189 |
4.0877 |
3.9496 |
4.5890 |
2.8053 |
2.3402 |
| H14 |
2.1591 |
3.1333 |
2.6562 |
1.0929 |
3.4435 |
3.0100 |
3.9244 |
2.1880 |
2.5517 |
4.0006 |
2.5648 |
3.7029 |
1.7560 |
| 4.2924 |
3.7029 |
4.0877 |
2.8456 |
4.5890 |
4.7140 |
2.3402 |
2.9941 |
| H15 |
2.1716 |
3.3623 |
2.8388 |
3.4494 |
1.0916 |
3.6028 |
2.1900 |
3.8801 |
2.4418 |
4.2539 |
3.7611 |
2.5648 |
3.7611 |
4.2924 |
| 1.7560 |
3.9496 |
4.5890 |
2.8053 |
2.3402 |
4.9189 |
4.0877 |
| H16 |
2.1591 |
3.1333 |
3.4435 |
2.6562 |
1.0929 |
3.9244 |
2.1880 |
3.0100 |
2.5517 |
4.0006 |
4.2924 |
3.7029 |
2.5648 |
3.7029 |
1.7560 |
| 4.5890 |
4.7140 |
2.3402 |
2.9941 |
4.0877 |
2.8456 |
| H17 |
3.3623 |
2.1716 |
2.1900 |
3.8801 |
3.6028 |
1.0916 |
2.8388 |
3.4494 |
4.2539 |
2.4418 |
2.8053 |
2.3402 |
4.9189 |
4.0877 |
3.9496 |
4.5890 |
| 1.7560 |
3.7611 |
2.5648 |
3.7611 |
4.2924 |
| H18 |
3.1333 |
2.1591 |
2.1880 |
3.0100 |
3.9244 |
1.0929 |
3.4435 |
2.6562 |
4.0006 |
2.5517 |
2.3402 |
2.9941 |
4.0877 |
2.8456 |
4.5890 |
4.7140 |
1.7560 |
| 4.2924 |
3.7029 |
2.5648 |
3.7029 |
| H19 |
3.3623 |
2.1716 |
3.8801 |
3.6028 |
2.1900 |
3.4494 |
1.0916 |
2.8388 |
4.2539 |
2.4418 |
4.9189 |
4.0877 |
3.9496 |
4.5890 |
2.8053 |
2.3402 |
3.7611 |
4.2924 |
| 1.7560 |
3.7611 |
2.5648 |
| H20 |
3.1333 |
2.1591 |
3.0100 |
3.9244 |
2.1880 |
2.6562 |
1.0929 |
3.4435 |
4.0006 |
2.5517 |
4.0877 |
2.8456 |
4.5890 |
4.7140 |
2.3402 |
2.9941 |
2.5648 |
3.7029 |
1.7560 |
| 4.2924 |
3.7029 |
| H21 |
3.3623 |
2.1716 |
3.6028 |
2.1900 |
3.8801 |
2.8388 |
3.4494 |
1.0916 |
4.2539 |
2.4418 |
3.9496 |
4.5890 |
2.8053 |
2.3402 |
4.9189 |
4.0877 |
3.7611 |
2.5648 |
3.7611 |
4.2924 |
| 1.7560 |
| H22 |
3.1333 |
2.1591 |
3.9244 |
2.1880 |
3.0100 |
3.4435 |
2.6562 |
1.0929 |
4.0006 |
2.5517 |
4.5890 |
4.7140 |
2.3402 |
2.9941 |
4.0877 |
2.8456 |
4.2924 |
3.7029 |
2.5648 |
3.7029 |
1.7560 |
|
Maximum atom distance is 4.9189Å
between atoms H15 and H21.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C6 |
109.165 |
|
C1 |
C4 |
C8 |
109.165 |
|
C1 |
C5 |
C7 |
109.165 |
|
C2 |
C6 |
C3 |
109.165 |
|
C2 |
C7 |
C5 |
109.165 |
|
C2 |
C8 |
C4 |
109.165 |
|
C3 |
C1 |
C4 |
108.748 |
|
C3 |
C1 |
C5 |
108.748 |
|
C4 |
C1 |
C5 |
108.748 |
|
C6 |
C2 |
C7 |
108.748 |
|
C6 |
C2 |
C8 |
108.748 |
|
C7 |
C2 |
C8 |
108.748 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H11 |
110.288 |
|
C1 |
C3 |
H12 |
109.232 |
|
C1 |
C4 |
H13 |
110.288 |
|
C1 |
C4 |
H14 |
109.232 |
|
C1 |
C5 |
H15 |
110.288 |
|
C1 |
C5 |
H17 |
68.620 |
|
C2 |
C6 |
H17 |
110.288 |
|
C2 |
C6 |
H18 |
109.232 |
|
C2 |
C7 |
H19 |
110.288 |
|
C2 |
C7 |
H20 |
109.232 |
|
C2 |
C8 |
H21 |
110.288 |
|
C2 |
C8 |
H22 |
109.232 |
|
C3 |
C1 |
H9 |
110.185 |
|
C3 |
C6 |
H17 |
110.687 |
|
C3 |
C6 |
H18 |
110.449 |
|
C4 |
C1 |
H9 |
110.185 |
|
C4 |
C8 |
H21 |
110.687 |
|
C4 |
C8 |
H22 |
110.449 |
|
C5 |
C1 |
H9 |
110.185 |
|
C5 |
C7 |
H19 |
110.687 |
|
C5 |
C7 |
H20 |
110.449 |
|
C6 |
C2 |
H10 |
110.185 |
|
C6 |
C3 |
H11 |
110.687 |
|
C6 |
C3 |
H12 |
110.449 |
|
C7 |
C2 |
H10 |
110.185 |
|
C7 |
C5 |
H15 |
110.687 |
|
C7 |
C5 |
H16 |
110.449 |
|
C8 |
C2 |
H10 |
110.185 |
|
C8 |
C4 |
H13 |
110.687 |
|
C8 |
C4 |
H14 |
110.449 |
|
H11 |
C3 |
H12 |
106.994 |
|
H13 |
C4 |
H14 |
106.994 |
|
H15 |
C5 |
H16 |
106.994 |
|
H17 |
C6 |
H18 |
106.994 |
|
H19 |
C7 |
H20 |
106.994 |
|
H21 |
C8 |
H22 |
106.994 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.